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

C19H14ClFO4S2 — CID 58390760

IUPAC5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(Cl)c(F)c2)sc1C(=O)O
InChIInChI=1S/C19H14ClFO4S2/c1-11-4-2-3-5-17(11)27(24,25)10-13-9-16(26-18(13)19(22)23)12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyFQQPHDKTLATTSE-UHFFFAOYSA-N
MW424.90 g/mol
LogP5.19
Rot. Bonds5

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

5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390760) has the molecular formula C19H14ClFO4S2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390760
Molecular FormulaC19H14ClFO4S2
Molecular Weight424.90 g/mol
Exact Mass424.00
IUPAC Name5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(Cl)c(F)c2)sc1C(=O)O
InChIInChI=1S/C19H14ClFO4S2/c1-11-4-2-3-5-17(11)27(24,25)10-13-9-16(26-18(13)19(22)23)12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyFQQPHDKTLATTSE-UHFFFAOYSA-N
XLogP5.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)thiophene-3-carboxylic acid
CID 79684692
3-(4-Chlorophenyl)-5-(methylsulfanyl)-2-thiophenecarboxylic acid
CID 474803
US12466803, Example 152
CID 168780823
6-Chloro-5-fluoro-3-phenyl-1-benzothiophene-2-carboxylic acid
CID 168780827
US12466803, Example 143
CID 168780843
US12466803, Example 20
CID 168780881
US12466803, Example 64
CID 168780885
US12466803, Example 38
CID 168780891
US12466803, Example 133
CID 168780900
US12466803, Example 146
CID 168780901
US12466803, Example 29
CID 168780903
US12466803, Example 141
CID 168780925

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390760) is 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(Cl)c(F)c2)sc1C(=O)O.
What is the InChIKey of 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is FQQPHDKTLATTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO4S2/c1-11-4-2-3-5-17(11)27(24,25)10-13-9-16(26-18(13)19(22)23)12-6-7-14(20)15(21)8-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 424.90 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).