2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate

C12H11F3NO4S- — CID 7902269

IUPAC2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
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)/p-1
InChIKeyHPEIAFFUKVUJOK-UHFFFAOYSA-M
MW322.28 g/mol
LogP0.63
Rot. Bonds6

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

2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 7902269) has the molecular formula C12H11F3NO4S- and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID7902269
Molecular FormulaC12H11F3NO4S-
Molecular Weight322.28 g/mol
Exact Mass322.04
IUPAC Name2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
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)/p-1
InChIKeyHPEIAFFUKVUJOK-UHFFFAOYSA-M
XLogP0.63
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116
methyl 4-[[[2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]methyl]benzoate
CID 2444981
N-ethyl-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 78787053
2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 146127629
2-[(3-chloro-2-fluorophenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264577
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31522157
N-(2-aminoethyl)-N-propyl-2-(trifluoromethyl)benzenesulfonamide
CID 61349925
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
ethyl 2-[2-methylpropyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55663353
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754224

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 7902269) is 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate 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]acetate?
The InChIKey is HPEIAFFUKVUJOK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate?
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 322.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 7902269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).