(3-cyano-4-methylphenyl)methyl methanesulfonate

C10H11NO3S — CID 118961989

IUPAC(3-cyano-4-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1C#N
InChIInChI=1S/C10H11NO3S/c1-8-3-4-9(5-10(8)6-11)7-14-15(2,12)13/h3-5H,7H2,1-2H3
InChIKeyDPTOETVIVGTDGR-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.34
Rot. Bonds3

About (3-cyano-4-methylphenyl)methyl methanesulfonate

(3-cyano-4-methylphenyl)methyl methanesulfonate (PubChem CID 118961989) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is (3-cyano-4-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-cyano-4-methylphenyl)methyl methanesulfonate
PubChem CID118961989
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name(3-cyano-4-methylphenyl)methyl methanesulfonate
SMILESCc1ccc(COS(C)(=O)=O)cc1C#N
InChIInChI=1S/C10H11NO3S/c1-8-3-4-9(5-10(8)6-11)7-14-15(2,12)13/h3-5H,7H2,1-2H3
InChIKeyDPTOETVIVGTDGR-UHFFFAOYSA-N
XLogP1.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.34
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-4-methylphenyl)methyl methanesulfonate?
The IUPAC name of (3-cyano-4-methylphenyl)methyl methanesulfonate (CID 118961989) is (3-cyano-4-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (3-cyano-4-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (3-cyano-4-methylphenyl)methyl methanesulfonate is Cc1ccc(COS(C)(=O)=O)cc1C#N.
What is the InChIKey of (3-cyano-4-methylphenyl)methyl methanesulfonate?
The InChIKey is DPTOETVIVGTDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-8-3-4-9(5-10(8)6-11)7-14-15(2,12)13/h3-5H,7H2,1-2H3.
What are the key properties of (3-cyano-4-methylphenyl)methyl methanesulfonate?
(3-cyano-4-methylphenyl)methyl methanesulfonate has a molecular weight of 225.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 118961989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).