3-phenylpropyl methanesulfonate

C10H14O3S — CID 11298849

IUPAC3-phenylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccccc1
InChIInChI=1S/C10H14O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyYQADPICFWYQTNO-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.60
Rot. Bonds5

About 3-phenylpropyl methanesulfonate

3-phenylpropyl methanesulfonate (PubChem CID 11298849) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-phenylpropyl methanesulfonate.

Molecular Properties

Compound Name3-phenylpropyl methanesulfonate
PubChem CID11298849
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name3-phenylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccccc1
InChIInChI=1S/C10H14O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyYQADPICFWYQTNO-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 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 3-phenylpropyl methanesulfonate?
The IUPAC name of 3-phenylpropyl methanesulfonate (CID 11298849) is 3-phenylpropyl methanesulfonate.
What is the SMILES notation for 3-phenylpropyl methanesulfonate?
The canonical SMILES for 3-phenylpropyl methanesulfonate is CS(=O)(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl methanesulfonate?
The InChIKey is YQADPICFWYQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3-phenylpropyl methanesulfonate?
3-phenylpropyl methanesulfonate has a molecular weight of 214.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl methanesulfonate is sourced from PubChem (CID 11298849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).