(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate

C14H7ClF3NO4S — CID 31782870

IUPAC(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C14H7ClF3NO4S/c15-12-6-9(8-19)4-5-13(12)23-24(20,21)11-3-1-2-10(7-11)22-14(16,17)18/h1-7H
InChIKeyIWPRMQLSBQSYFS-UHFFFAOYSA-N
MW377.73 g/mol
LogP3.88
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate

(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 31782870) has the molecular formula C14H7ClF3NO4S and a molecular weight of 377.73 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate
PubChem CID31782870
Molecular FormulaC14H7ClF3NO4S
Molecular Weight377.73 g/mol
Exact Mass376.97
IUPAC Name(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C14H7ClF3NO4S/c15-12-6-9(8-19)4-5-13(12)23-24(20,21)11-3-1-2-10(7-11)22-14(16,17)18/h1-7H
InChIKeyIWPRMQLSBQSYFS-UHFFFAOYSA-N
XLogP3.88
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate (CID 31782870) is (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate is N#Cc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is IWPRMQLSBQSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO4S/c15-12-6-9(8-19)4-5-13(12)23-24(20,21)11-3-1-2-10(7-11)22-14(16,17)18/h1-7H.
What are the key properties of (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate?
(2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 377.73 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 31782870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).