4-(trifluoromethylsulfonyl)benzoic acid

C8H5F3O4S — CID 977028

IUPAC4-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyOQBZJBCMJFAWCV-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.68
Rot. Bonds2

About 4-(trifluoromethylsulfonyl)benzoic acid

4-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 977028) has the molecular formula C8H5F3O4S and a molecular weight of 254.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)benzoic acid
PubChem CID977028
Molecular FormulaC8H5F3O4S
Molecular Weight254.19 g/mol
Exact Mass253.99
IUPAC Name4-(trifluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKeyOQBZJBCMJFAWCV-UHFFFAOYSA-N
XLogP1.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 4-(trifluoromethylsulfonyl)benzoic acid (CID 977028) is 4-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is OQBZJBCMJFAWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13).
What are the key properties of 4-(trifluoromethylsulfonyl)benzoic acid?
4-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 254.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 977028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).