5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C21H17ClO4S2 — CID 58390798

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(/C=C/c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C21H17ClO4S2/c1-14-4-2-3-5-19(14)28(25,26)13-16-12-18(27-20(16)21(23)24)11-8-15-6-9-17(22)10-7-15/h2-12H,13H2,1H3,(H,23,24)/b11-8+
InChIKeyRUVYBTYXIQPGBM-DHZHZOJOSA-N
MW432.95 g/mol
LogP5.55
Rot. Bonds6

About 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390798) has the molecular formula C21H17ClO4S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390798
Molecular FormulaC21H17ClO4S2
Molecular Weight432.95 g/mol
Exact Mass432.03
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(/C=C/c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C21H17ClO4S2/c1-14-4-2-3-5-19(14)28(25,26)13-16-12-18(27-20(16)21(23)24)11-8-15-6-9-17(22)10-7-15/h2-12H,13H2,1H3,(H,23,24)/b11-8+
InChIKeyRUVYBTYXIQPGBM-DHZHZOJOSA-N
XLogP5.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390798) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1cc(/C=C/c2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is RUVYBTYXIQPGBM-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17ClO4S2/c1-14-4-2-3-5-19(14)28(25,26)13-16-12-18(27-20(16)21(23)24)11-8-15-6-9-17(22)10-7-15/h2-12H,13H2,1H3,(H,23,24)/b11-8+.
What are the key properties of 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 432.95 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).