Thiophene-2-sulfonic acid

Introduction

CAS No. :	79-84-5	MDL No. :	MFCD11870146
Formula :	C4H4O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSXLLFUSNQCWJP-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	165170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.18
TPSA :	90.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	12.1 mg/ml ; 0.0735 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.37 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	16.1 mg/ml ; 0.0982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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