4-(difluoromethylsulfonyl)benzoic acid

C8H6F2O4S — CID 3272870

IUPAC4-(difluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKeyBFPZRESURWVHTN-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.38
Rot. Bonds3

About 4-(difluoromethylsulfonyl)benzoic acid

4-(difluoromethylsulfonyl)benzoic acid (PubChem CID 3272870) has the molecular formula C8H6F2O4S and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)benzoic acid
PubChem CID3272870
Molecular FormulaC8H6F2O4S
Molecular Weight236.19 g/mol
Exact Mass236.00
IUPAC Name4-(difluoromethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKeyBFPZRESURWVHTN-UHFFFAOYSA-N
XLogP1.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)benzoic acid?
The IUPAC name of 4-(difluoromethylsulfonyl)benzoic acid (CID 3272870) is 4-(difluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(difluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(difluoromethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)benzoic acid?
The InChIKey is BFPZRESURWVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12).
What are the key properties of 4-(difluoromethylsulfonyl)benzoic acid?
4-(difluoromethylsulfonyl)benzoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 3272870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).