(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate

C14H8F3NO4S — CID 31066232

IUPAC(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-7-3-4-8-13(12)23(19,20)22-11-6-2-1-5-10(11)9-18/h1-8H
InChIKeyIPMZFGZIJXZLSN-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.22
Rot. Bonds4

About (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate

(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 31066232) has the molecular formula C14H8F3NO4S and a molecular weight of 343.28 g/mol. Its IUPAC name is (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
PubChem CID31066232
Molecular FormulaC14H8F3NO4S
Molecular Weight343.28 g/mol
Exact Mass343.01
IUPAC Name(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
SMILESN#Cc1ccccc1OS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-7-3-4-8-13(12)23(19,20)22-11-6-2-1-5-10(11)9-18/h1-8H
InChIKeyIPMZFGZIJXZLSN-UHFFFAOYSA-N
XLogP3.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.22
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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Related Compounds

(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31065005
sodium 2-(trifluoromethoxy)benzenesulfonate
CID 112705039
methyl 2-[4-[2-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]acetate
CID 31068739
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 23499287
[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 83290167
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
2-(2-cyanophenyl)sulfonylbenzonitrile
CID 18934243

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate (CID 31066232) is (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate is N#Cc1ccccc1OS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is IPMZFGZIJXZLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO4S/c15-14(16,17)21-12-7-3-4-8-13(12)23(19,20)22-11-6-2-1-5-10(11)9-18/h1-8H.
What are the key properties of (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate?
(2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 343.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 31066232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).