[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate

C17H16FNO3S — CID 137499382

IUPAC[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO3S/c1-13-3-9-16(10-4-13)23(20,21)22-12-17(2,11-19)14-5-7-15(18)8-6-14/h3-10H,12H2,1-2H3
InChIKeySZTNGBUAJFNGBF-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.32
Rot. Bonds5

About [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate

[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 137499382) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate
PubChem CID137499382
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO3S/c1-13-3-9-16(10-4-13)23(20,21)22-12-17(2,11-19)14-5-7-15(18)8-6-14/h3-10H,12H2,1-2H3
InChIKeySZTNGBUAJFNGBF-UHFFFAOYSA-N
XLogP3.32
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ethyl 4-fluorobenzenesulfonate
CID 15066302
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate (CID 137499382) is [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is SZTNGBUAJFNGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-13-3-9-16(10-4-13)23(20,21)22-12-17(2,11-19)14-5-7-15(18)8-6-14/h3-10H,12H2,1-2H3.
What are the key properties of [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate?
[2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 333.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-(4-fluorophenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137499382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).