(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate

C14H9ClF3NO4S — CID 7938264

IUPAC(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO4S/c15-8-5-6-12(10(7-8)14(16,17)18)24(21,22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H2,19,20)
InChIKeyFVXDHAOOSAEIDG-UHFFFAOYSA-N
MW379.74 g/mol
LogP3.23
Rot. Bonds4

About (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate

(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate (PubChem CID 7938264) has the molecular formula C14H9ClF3NO4S and a molecular weight of 379.74 g/mol. Its IUPAC name is (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
PubChem CID7938264
Molecular FormulaC14H9ClF3NO4S
Molecular Weight379.74 g/mol
Exact Mass378.99
IUPAC Name(2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO4S/c15-8-5-6-12(10(7-8)14(16,17)18)24(21,22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H2,19,20)
InChIKeyFVXDHAOOSAEIDG-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-Carbamoylphenyl) 4-chloro-2-fluorobenzenesulfonate
CID 4794671
(2-Carbamoylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 4796739
(2-Carbamoyl-4-chlorophenyl) 2-fluorobenzenesulfonate
CID 26947153
(2-Carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 51170094
[2-Carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate
CID 141476659
(2-Carbamoylphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 7510349
N'-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-hydroxybenzohydrazide
CID 8511112
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-hydroxybenzohydrazide
CID 8511187
(2-Carbamoylphenyl) 4-fluorobenzenesulfonate
CID 16379783
(2-Carbamoylphenyl) 3-fluorobenzenesulfonate
CID 24243123
(2-Propanoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 24419905
(2-Carbamoyl-5-methoxyphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 24420459

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate (CID 7938264) is (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is FVXDHAOOSAEIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO4S/c15-8-5-6-12(10(7-8)14(16,17)18)24(21,22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H2,19,20).
What are the key properties of (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate?
(2-carbamoylphenyl) 4-chloro-2-(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 (2-carbamoylphenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 7938264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).