(2-cyanophenyl)methyl methanesulfonate

C9H9NO3S — CID 107936439

IUPAC(2-cyanophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1C#N
InChIInChI=1S/C9H9NO3S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3
InChIKeyHMFPLQMQNDIKHI-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.03
Rot. Bonds3

About (2-cyanophenyl)methyl methanesulfonate

(2-cyanophenyl)methyl methanesulfonate (PubChem CID 107936439) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (2-cyanophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl methanesulfonate
PubChem CID107936439
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(2-cyanophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1C#N
InChIInChI=1S/C9H9NO3S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3
InChIKeyHMFPLQMQNDIKHI-UHFFFAOYSA-N
XLogP1.03
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.03
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 (2-cyanophenyl)methyl methanesulfonate?
The IUPAC name of (2-cyanophenyl)methyl methanesulfonate (CID 107936439) is (2-cyanophenyl)methyl methanesulfonate.
What is the SMILES notation for (2-cyanophenyl)methyl methanesulfonate?
The canonical SMILES for (2-cyanophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl methanesulfonate?
The InChIKey is HMFPLQMQNDIKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5H,7H2,1H3.
What are the key properties of (2-cyanophenyl)methyl methanesulfonate?
(2-cyanophenyl)methyl methanesulfonate has a molecular weight of 211.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl methanesulfonate is sourced from PubChem (CID 107936439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).