3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid

C20H16ClFO4S2 — CID 58390694

IUPAC3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C20H16ClFO4S2/c1-11-8-18(12(2)7-16(11)21)28(25,26)10-14-9-17(27-19(14)20(23)24)13-3-5-15(22)6-4-13/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyRPXNOJVXCGGWLT-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.50
Rot. Bonds5

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

3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (PubChem CID 58390694) has the molecular formula C20H16ClFO4S2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
PubChem CID58390694
Molecular FormulaC20H16ClFO4S2
Molecular Weight438.93 g/mol
Exact Mass438.02
IUPAC Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C20H16ClFO4S2/c1-11-8-18(12(2)7-16(11)21)28(25,26)10-14-9-17(27-19(14)20(23)24)13-3-5-15(22)6-4-13/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyRPXNOJVXCGGWLT-UHFFFAOYSA-N
XLogP5.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid (CID 58390694) is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Cc2cc(-c3ccc(F)cc3)sc2C(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is RPXNOJVXCGGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO4S2/c1-11-8-18(12(2)7-16(11)21)28(25,26)10-14-9-17(27-19(14)20(23)24)13-3-5-15(22)6-4-13/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid?
3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 438.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]-5-(4-fluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58390694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).