5-phenylpentyl methanesulfonate

C12H18O3S — CID 11630107

IUPAC5-phenylpentyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCc1ccccc1
InChIInChI=1S/C12H18O3S/c1-16(13,14)15-11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyBZJBRCXUKRLFHV-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.38
Rot. Bonds7

About 5-phenylpentyl methanesulfonate

5-phenylpentyl methanesulfonate (PubChem CID 11630107) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-phenylpentyl methanesulfonate.

Molecular Properties

Compound Name5-phenylpentyl methanesulfonate
PubChem CID11630107
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name5-phenylpentyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCc1ccccc1
InChIInChI=1S/C12H18O3S/c1-16(13,14)15-11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyBZJBRCXUKRLFHV-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl methanesulfonate?
The IUPAC name of 5-phenylpentyl methanesulfonate (CID 11630107) is 5-phenylpentyl methanesulfonate.
What is the SMILES notation for 5-phenylpentyl methanesulfonate?
The canonical SMILES for 5-phenylpentyl methanesulfonate is CS(=O)(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl methanesulfonate?
The InChIKey is BZJBRCXUKRLFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-16(13,14)15-11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 5-phenylpentyl methanesulfonate?
5-phenylpentyl methanesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl methanesulfonate is sourced from PubChem (CID 11630107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).