(1-phenylcyclopropyl) methanesulfonate

C10H12O3S — CID 131853977

IUPAC(1-phenylcyclopropyl) methanesulfonate
SMILESCS(=O)(=O)OC1(c2ccccc2)CC1
InChIInChI=1S/C10H12O3S/c1-14(11,12)13-10(7-8-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVBVCGLGKOUMNFA-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.65
Rot. Bonds3

About (1-phenylcyclopropyl) methanesulfonate

(1-phenylcyclopropyl) methanesulfonate (PubChem CID 131853977) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (1-phenylcyclopropyl) methanesulfonate.

Molecular Properties

Compound Name(1-phenylcyclopropyl) methanesulfonate
PubChem CID131853977
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(1-phenylcyclopropyl) methanesulfonate
SMILESCS(=O)(=O)OC1(c2ccccc2)CC1
InChIInChI=1S/C10H12O3S/c1-14(11,12)13-10(7-8-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyVBVCGLGKOUMNFA-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1-phenylcyclopropyl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopropyl) methanesulfonate?
The IUPAC name of (1-phenylcyclopropyl) methanesulfonate (CID 131853977) is (1-phenylcyclopropyl) methanesulfonate.
What is the SMILES notation for (1-phenylcyclopropyl) methanesulfonate?
The canonical SMILES for (1-phenylcyclopropyl) methanesulfonate is CS(=O)(=O)OC1(c2ccccc2)CC1.
What is the InChIKey of (1-phenylcyclopropyl) methanesulfonate?
The InChIKey is VBVCGLGKOUMNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-14(11,12)13-10(7-8-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of (1-phenylcyclopropyl) methanesulfonate?
(1-phenylcyclopropyl) methanesulfonate has a molecular weight of 212.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopropyl) methanesulfonate is sourced from PubChem (CID 131853977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).