[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate

C11H11F2NO3S — CID 175399933

IUPAC[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC(CCC#N)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3S/c1-18(15,16)17-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3H2,1H3
InChIKeyWOZGMXZSXWWLDA-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.29
Rot. Bonds5

About [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate

[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate (PubChem CID 175399933) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate
PubChem CID175399933
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OC(CCC#N)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO3S/c1-18(15,16)17-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3H2,1H3
InChIKeyWOZGMXZSXWWLDA-UHFFFAOYSA-N
XLogP2.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate?
The IUPAC name of [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate (CID 175399933) is [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate?
The canonical SMILES for [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate is CS(=O)(=O)OC(CCC#N)c1ccc(F)c(F)c1.
What is the InChIKey of [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate?
The InChIKey is WOZGMXZSXWWLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-18(15,16)17-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h4-5,7,11H,2-3H2,1H3.
What are the key properties of [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate?
[3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate has a molecular weight of 275.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-(3,4-difluorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 175399933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).