2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

C12H12F3NO4S — CID 4268030

IUPAC2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-7-16(8-11(17)18)21(19,20)10-6-4-3-5-9(10)12(13,14)15/h2-6H,1,7-8H2,(H,17,18)
InChIKeyHPEIAFFUKVUJOK-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.97
Rot. Bonds6

About 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 4268030) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
PubChem CID4268030
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-2-7-16(8-11(17)18)21(19,20)10-6-4-3-5-9(10)12(13,14)15/h2-6H,1,7-8H2,(H,17,18)
InChIKeyHPEIAFFUKVUJOK-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (CID 4268030) is 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is HPEIAFFUKVUJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-2-7-16(8-11(17)18)21(19,20)10-6-4-3-5-9(10)12(13,14)15/h2-6H,1,7-8H2,(H,17,18).
What are the key properties of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 323.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 4268030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).