5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid

C12H13F3O5S — CID 69343735

IUPAC5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H13F3O5S/c1-21(18,19)8-3-4-10(9(7-8)11(16)17)20-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyOIRIOSYPBVGNJJ-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.51
Rot. Bonds6

About 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid

5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid (PubChem CID 69343735) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
PubChem CID69343735
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESCS(=O)(=O)c1ccc(OCCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H13F3O5S/c1-21(18,19)8-3-4-10(9(7-8)11(16)17)20-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyOIRIOSYPBVGNJJ-UHFFFAOYSA-N
XLogP2.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-butoxy-5-methylsulfonylbenzenecarbothioamide
CID 23503178
2-(4-bromobutoxy)-5-sulfobenzoic acid
CID 139648923
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
2-(3-carboxypropoxy)-5-sulfamoylbenzoic acid
CID 43342335
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The IUPAC name of 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid (CID 69343735) is 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid.
What is the SMILES notation for 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The canonical SMILES for 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid is CS(=O)(=O)c1ccc(OCCCC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The InChIKey is OIRIOSYPBVGNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-21(18,19)8-3-4-10(9(7-8)11(16)17)20-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid has a molecular weight of 326.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid is sourced from PubChem (CID 69343735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).