3-butylsulfonyl-5-fluoro-4-methylbenzoic acid

C12H15FO4S — CID 43510452

IUPAC3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C12H15FO4S/c1-3-4-5-18(16,17)11-7-9(12(14)15)6-10(13)8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeySBLNVDTUDUYVEC-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.41
Rot. Bonds5

About 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid

3-butylsulfonyl-5-fluoro-4-methylbenzoic acid (PubChem CID 43510452) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
PubChem CID43510452
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C12H15FO4S/c1-3-4-5-18(16,17)11-7-9(12(14)15)6-10(13)8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeySBLNVDTUDUYVEC-UHFFFAOYSA-N
XLogP2.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-fluoro-4-methyl-5-(3-methylbutylsulfonyl)benzoic acid
CID 43510451
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61495016
3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
CID 43560570
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid (CID 43510452) is 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid is CCCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid?
The InChIKey is SBLNVDTUDUYVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-3-4-5-18(16,17)11-7-9(12(14)15)6-10(13)8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid?
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 43510452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).