(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate

C14H9ClF3NO4S — CID 154214221

IUPAC(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF3NO4S/c15-9-2-4-10(5-3-9)23-24(21,22)12-7-8(14(16,17)18)1-6-11(12)13(19)20/h1-7H,(H2,19,20)
InChIKeyYEHFXFZBQUEIPP-UHFFFAOYSA-N
MW379.74 g/mol
LogP3.23
Rot. Bonds4

About (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate

(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate (PubChem CID 154214221) has the molecular formula C14H9ClF3NO4S and a molecular weight of 379.74 g/mol. Its IUPAC name is (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate
PubChem CID154214221
Molecular FormulaC14H9ClF3NO4S
Molecular Weight379.74 g/mol
Exact Mass378.99
IUPAC Name(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H9ClF3NO4S/c15-9-2-4-10(5-3-9)23-24(21,22)12-7-8(14(16,17)18)1-6-11(12)13(19)20/h1-7H,(H2,19,20)
InChIKeyYEHFXFZBQUEIPP-UHFFFAOYSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938264
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
2-(4-chlorophenyl)sulfonyl-4-(trifluoromethyl)aniline
CID 167530227
4-chloro-2-(trifluoromethyl)benzamide;dihydrochloride
CID 22563807
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
bis(4-chlorophenyl) sulfate
CID 57162501
2-amino-1-fluorosulfonyloxy-4-(trifluoromethyl)benzene
CID 146049346
[3-carbamoyl-2-(trifluoromethyl)phenyl] 2-(4-chlorophenyl)-4-(trifluoromethyl)benzoate
CID 153456956
5-chloro-2-[3-(trifluoromethyl)phenyl]benzamide
CID 118822797

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate (CID 154214221) is (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate is NC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate?
The InChIKey is YEHFXFZBQUEIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO4S/c15-9-2-4-10(5-3-9)23-24(21,22)12-7-8(14(16,17)18)1-6-11(12)13(19)20/h1-7H,(H2,19,20).
What are the key properties of (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate?
(4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate has a molecular weight of 379.74 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-carbamoyl-5-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 154214221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).