2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

C12H13F3O5S — CID 115514455

IUPAC2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3O5S/c1-20-10-4-3-8(7-9(10)11(16)17)21(18,19)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYQWKRKXJCAPHIL-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.51
Rot. Bonds6

About 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid

2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (PubChem CID 115514455) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
PubChem CID115514455
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
SMILESCOc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H13F3O5S/c1-20-10-4-3-8(7-9(10)11(16)17)21(18,19)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYQWKRKXJCAPHIL-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

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Related Compounds

5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514480
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid (CID 115514455) is 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is COc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
The InChIKey is YQWKRKXJCAPHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-20-10-4-3-8(7-9(10)11(16)17)21(18,19)6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid?
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)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 2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid is sourced from PubChem (CID 115514455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).