4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid

C15H12F3NO4S — CID 984839

IUPAC4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKeyYULRKVYOEFOBSH-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.88
Rot. Bonds5

About 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid

4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 984839) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID984839
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21)
InChIKeyYULRKVYOEFOBSH-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid (CID 984839) is 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is YULRKVYOEFOBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c16-15(17,18)12-2-1-3-13(8-12)24(22,23)19-9-10-4-6-11(7-5-10)14(20)21/h1-8,19H,9H2,(H,20,21).
What are the key properties of 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 359.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 984839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).