2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

C9H7ClF3NO4S — CID 1385684

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO4S/c10-7-2-1-5(3-6(7)9(11,12)13)19(17,18)14-4-8(15)16/h1-3,14H,4H2,(H,15,16)
InChIKeyJLLFMPMRMQHVLE-UHFFFAOYSA-N
MW317.67 g/mol
LogP1.72
Rot. Bonds4

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 1385684) has the molecular formula C9H7ClF3NO4S and a molecular weight of 317.67 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
PubChem CID1385684
Molecular FormulaC9H7ClF3NO4S
Molecular Weight317.67 g/mol
Exact Mass316.97
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO4S/c10-7-2-1-5(3-6(7)9(11,12)13)19(17,18)14-4-8(15)16/h1-3,14H,4H2,(H,15,16)
InChIKeyJLLFMPMRMQHVLE-UHFFFAOYSA-N
XLogP1.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.67
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (CID 1385684) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is JLLFMPMRMQHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4S/c10-7-2-1-5(3-6(7)9(11,12)13)19(17,18)14-4-8(15)16/h1-3,14H,4H2,(H,15,16).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 317.67 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 1385684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).