3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C22H19ClO6S3 — CID 167613158

IUPAC3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H19ClO6S3/c1-31(26,27)16-5-7-17(19-8-9-21(23)30-19)15(10-16)12-32(28,29)20-11-14(22(24)25)4-6-18(20)13-2-3-13/h4-11,13H,2-3,12H2,1H3,(H,24,25)
InChIKeyQQLDWIXIHYGJNI-UHFFFAOYSA-N
MW511.04 g/mol
LogP5.02
Rot. Bonds7

About 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167613158) has the molecular formula C22H19ClO6S3 and a molecular weight of 511.04 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167613158
Molecular FormulaC22H19ClO6S3
Molecular Weight511.04 g/mol
Exact Mass510.00
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C22H19ClO6S3/c1-31(26,27)16-5-7-17(19-8-9-21(23)30-19)15(10-16)12-32(28,29)20-11-14(22(24)25)4-6-18(20)13-2-3-13/h4-11,13H,2-3,12H2,1H3,(H,24,25)
InChIKeyQQLDWIXIHYGJNI-UHFFFAOYSA-N
XLogP5.02
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
3-[(4-chloro-5-methylsulfonyl-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167551067
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
4-cyclopropyl-3-[[2-phenyl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167542811
4-cyclopropyl-3-[[2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
CID 167600971
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
3-[[4-chloro-5-cyano-2-(3-fluorophenyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167595240
4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-3-ylphenyl]methylsulfonyl]benzoic acid
CID 167605007
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[2-(5-cyanothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid;4-ethyl-3-[[2-(1,3-thiazol-5-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587492
3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167600506

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167613158) is 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is CS(=O)(=O)c1ccc(-c2ccc(Cl)s2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is QQLDWIXIHYGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO6S3/c1-31(26,27)16-5-7-17(19-8-9-21(23)30-19)15(10-16)12-32(28,29)20-11-14(22(24)25)4-6-18(20)13-2-3-13/h4-11,13H,2-3,12H2,1H3,(H,24,25).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 511.04 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167613158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).