4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C10H6F6O4S — CID 22101359

IUPAC4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C10H6F6O4S/c1-21(19,20)7-2-4(8(17)18)5(3-6(7)11)9(12,13)10(14,15)16/h2-3H,1H3,(H,17,18)
InChIKeyMQZYNMPGZNHAMT-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.58
Rot. Bonds3

About 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid

4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 22101359) has the molecular formula C10H6F6O4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID22101359
Molecular FormulaC10H6F6O4S
Molecular Weight336.21 g/mol
Exact Mass335.99
IUPAC Name4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C10H6F6O4S/c1-21(19,20)7-2-4(8(17)18)5(3-6(7)11)9(12,13)10(14,15)16/h2-3H,1H3,(H,17,18)
InChIKeyMQZYNMPGZNHAMT-UHFFFAOYSA-N
XLogP2.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 22101359) is 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CS(=O)(=O)c1cc(C(=O)O)c(C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is MQZYNMPGZNHAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O4S/c1-21(19,20)7-2-4(8(17)18)5(3-6(7)11)9(12,13)10(14,15)16/h2-3H,1H3,(H,17,18).
What are the key properties of 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 22101359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).