3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid

C18H15ClO4S3 — CID 58390803

IUPAC3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3ccsc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H15ClO4S3/c1-10-6-16(11(2)5-14(10)19)26(22,23)9-13-7-15(12-3-4-24-8-12)25-17(13)18(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPCFUKPBGPIEHHH-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.42
Rot. Bonds5

About 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid

3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid (PubChem CID 58390803) has the molecular formula C18H15ClO4S3 and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid
PubChem CID58390803
Molecular FormulaC18H15ClO4S3
Molecular Weight426.97 g/mol
Exact Mass425.98
IUPAC Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3ccsc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C18H15ClO4S3/c1-10-6-16(11(2)5-14(10)19)26(22,23)9-13-7-15(12-3-4-24-8-12)25-17(13)18(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyPCFUKPBGPIEHHH-UHFFFAOYSA-N
XLogP5.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid (CID 58390803) is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Cc2cc(-c3ccsc3)sc2C(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid?
The InChIKey is PCFUKPBGPIEHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S3/c1-10-6-16(11(2)5-14(10)19)26(22,23)9-13-7-15(12-3-4-24-8-12)25-17(13)18(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid?
3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid has a molecular weight of 426.97 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-thiophen-3-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 58390803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).