5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid

C12H10O4S2 — CID 53486055

IUPAC5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1
InChIInChI=1S/C12H10O4S2/c1-18(15,16)9-4-2-3-8(7-9)10-5-6-11(17-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyFSCFZBIAVNWCOC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.52
Rot. Bonds3

About 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid

5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid (PubChem CID 53486055) has the molecular formula C12H10O4S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
PubChem CID53486055
Molecular FormulaC12H10O4S2
Molecular Weight282.34 g/mol
Exact Mass282.00
IUPAC Name5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1
InChIInChI=1S/C12H10O4S2/c1-18(15,16)9-4-2-3-8(7-9)10-5-6-11(17-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKeyFSCFZBIAVNWCOC-UHFFFAOYSA-N
XLogP2.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
5-phenylthiophene-2-carbothioate
CID 86737927
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479723
4-bromo-2-(3-methylsulfonylphenyl)thiophene
CID 68877839
5-(3-cyclopropyloxyphenyl)thiophene-2-carboxylic acid
CID 114522421

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid (CID 53486055) is 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid is CS(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The InChIKey is FSCFZBIAVNWCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S2/c1-18(15,16)9-4-2-3-8(7-9)10-5-6-11(17-10)12(13)14/h2-7H,1H3,(H,13,14).
What are the key properties of 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid?
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 53486055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).