3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C12H9ClO4S2 — CID 63639072

IUPAC3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO4S2/c13-9-2-1-3-10(6-9)19(16,17)7-8-4-5-18-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyWHWJSVUDVNFOEQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.07
Rot. Bonds4

About 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid

3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 63639072) has the molecular formula C12H9ClO4S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID63639072
Molecular FormulaC12H9ClO4S2
Molecular Weight316.79 g/mol
Exact Mass315.96
IUPAC Name3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO4S2/c13-9-2-1-3-10(6-9)19(16,17)7-8-4-5-18-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyWHWJSVUDVNFOEQ-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
3-[(3-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103234194
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
3-[(2-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640780
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetic acid
CID 155190385
3-[(2,5-dichlorophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639502
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
(3-chlorophenyl)sulfonylmethyl acetate
CID 151338896
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-(benzenesulfonylmethyl)-N-[(3-chlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 46664583

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 63639072) is 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is WHWJSVUDVNFOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S2/c13-9-2-1-3-10(6-9)19(16,17)7-8-4-5-18-11(8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 316.79 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).