3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

C11H9F5O4S — CID 105116126

IUPAC3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H9F5O4S/c12-7-4-6(10(17)18)5-8(9(7)13)21(19,20)3-1-2-11(14,15)16/h4-5H,1-3H2,(H,17,18)
InChIKeyXYJZPUVSBGGCLQ-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.78
Rot. Bonds5

About 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (PubChem CID 105116126) has the molecular formula C11H9F5O4S and a molecular weight of 332.25 g/mol. Its IUPAC name is 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
PubChem CID105116126
Molecular FormulaC11H9F5O4S
Molecular Weight332.25 g/mol
Exact Mass332.01
IUPAC Name3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H9F5O4S/c12-7-4-6(10(17)18)5-8(9(7)13)21(19,20)3-1-2-11(14,15)16/h4-5H,1-3H2,(H,17,18)
InChIKeyXYJZPUVSBGGCLQ-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (CID 105116126) is 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The InChIKey is XYJZPUVSBGGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4S/c12-7-4-6(10(17)18)5-8(9(7)13)21(19,20)3-1-2-11(14,15)16/h4-5H,1-3H2,(H,17,18).
What are the key properties of 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid has a molecular weight of 332.25 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is sourced from PubChem (CID 105116126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).