1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate

C10H10FNO3S — CID 87087793

IUPAC1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H10FNO3S/c1-7(15-16(2,13)14)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyDHNVCVLLQSVYPN-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.73
Rot. Bonds3

About 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate

1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate (PubChem CID 87087793) has the molecular formula C10H10FNO3S and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate
PubChem CID87087793
Molecular FormulaC10H10FNO3S
Molecular Weight243.26 g/mol
Exact Mass243.04
IUPAC Name1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H10FNO3S/c1-7(15-16(2,13)14)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3
InChIKeyDHNVCVLLQSVYPN-UHFFFAOYSA-N
XLogP1.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.73
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 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate (CID 87087793) is 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate?
The InChIKey is DHNVCVLLQSVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3S/c1-7(15-16(2,13)14)8-3-4-9(6-12)10(11)5-8/h3-5,7H,1-2H3.
What are the key properties of 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate?
1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate has a molecular weight of 243.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 87087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).