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

C19H14ClFO4S2 — CID 58390772

IUPAC5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(F)c(Cl)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)12-6-7-15(21)14(20)8-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyNEEBHSNYQULZSM-UHFFFAOYSA-N
MW424.90 g/mol
LogP5.19
Rot. Bonds5

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

5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390772) has the molecular formula C19H14ClFO4S2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390772
Molecular FormulaC19H14ClFO4S2
Molecular Weight424.90 g/mol
Exact Mass424.00
IUPAC Name5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(F)c(Cl)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)12-6-7-15(21)14(20)8-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyNEEBHSNYQULZSM-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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390772) is 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1cc(-c2ccc(F)c(Cl)c2)sc1C(=O)O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is NEEBHSNYQULZSM-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)12-6-7-15(21)14(20)8-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-(3-chloro-4-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-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).