3,4-difluoro-5-pentylsulfonylbenzoic acid

C12H14F2O4S — CID 105115938

IUPAC3,4-difluoro-5-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyXXKKOOQBWQKCGG-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.63
Rot. Bonds6

About 3,4-difluoro-5-pentylsulfonylbenzoic acid

3,4-difluoro-5-pentylsulfonylbenzoic acid (PubChem CID 105115938) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is 3,4-difluoro-5-pentylsulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-pentylsulfonylbenzoic acid
PubChem CID105115938
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name3,4-difluoro-5-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyXXKKOOQBWQKCGG-UHFFFAOYSA-N
XLogP2.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-pentylsulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-pentylsulfonylbenzoic acid (CID 105115938) is 3,4-difluoro-5-pentylsulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-pentylsulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-pentylsulfonylbenzoic acid is CCCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-pentylsulfonylbenzoic acid?
The InChIKey is XXKKOOQBWQKCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 3,4-difluoro-5-pentylsulfonylbenzoic acid?
3,4-difluoro-5-pentylsulfonylbenzoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-pentylsulfonylbenzoic acid is sourced from PubChem (CID 105115938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).