[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate

C15H18FNO4S — CID 175414952

IUPAC[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCCC(OCc2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H18FNO4S/c1-22(18,19)21-14-4-2-3-13(8-14)20-10-12-6-5-11(9-17)7-15(12)16/h5-7,13-14H,2-4,8,10H2,1H3
InChIKeyPEFPUWRWSYKSJF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.50
Rot. Bonds5

About [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate

[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate (PubChem CID 175414952) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate
PubChem CID175414952
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCCC(OCc2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H18FNO4S/c1-22(18,19)21-14-4-2-3-13(8-14)20-10-12-6-5-11(9-17)7-15(12)16/h5-7,13-14H,2-4,8,10H2,1H3
InChIKeyPEFPUWRWSYKSJF-UHFFFAOYSA-N
XLogP2.50
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.50
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 [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate?
The IUPAC name of [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate (CID 175414952) is [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate.
What is the SMILES notation for [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate?
The canonical SMILES for [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCCC(OCc2ccc(C#N)cc2F)C1.
What is the InChIKey of [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate?
The InChIKey is PEFPUWRWSYKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-22(18,19)21-14-4-2-3-13(8-14)20-10-12-6-5-11(9-17)7-15(12)16/h5-7,13-14H,2-4,8,10H2,1H3.
What are the key properties of [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate?
[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate has a molecular weight of 327.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate is sourced from PubChem (CID 175414952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).