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

C22H15ClF6O4S2 — CID 58390795

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C22H15ClF6O4S2/c1-10-4-18(11(2)3-16(10)23)35(32,33)9-13-7-17(34-19(13)20(30)31)12-5-14(21(24,25)26)8-15(6-12)22(27,28)29/h3-8H,9H2,1-2H3,(H,30,31)
InChIKeyXEDIPWUVLDFTOV-UHFFFAOYSA-N
MW556.93 g/mol
LogP7.40
Rot. Bonds5

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

5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390795) has the molecular formula C22H15ClF6O4S2 and a molecular weight of 556.93 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390795
Molecular FormulaC22H15ClF6O4S2
Molecular Weight556.93 g/mol
Exact Mass556.00
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C22H15ClF6O4S2/c1-10-4-18(11(2)3-16(10)23)35(32,33)9-13-7-17(34-19(13)20(30)31)12-5-14(21(24,25)26)8-15(6-12)22(27,28)29/h3-8H,9H2,1-2H3,(H,30,31)
InChIKeyXEDIPWUVLDFTOV-UHFFFAOYSA-N
XLogP7.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390795) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2C(=O)O)c(C)cc1Cl.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is XEDIPWUVLDFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6O4S2/c1-10-4-18(11(2)3-16(10)23)35(32,33)9-13-7-17(34-19(13)20(30)31)12-5-14(21(24,25)26)8-15(6-12)22(27,28)29/h3-8H,9H2,1-2H3,(H,30,31).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 556.93 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).