(4-cyclopentylsulfanylphenyl)methyl methanesulfonate

C13H18O3S2 — CID 118482115

IUPAC(4-cyclopentylsulfanylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H18O3S2/c1-18(14,15)16-10-11-6-8-13(9-7-11)17-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3
InChIKeyLIQBBMLMUAIAMQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.20
Rot. Bonds5

About (4-cyclopentylsulfanylphenyl)methyl methanesulfonate

(4-cyclopentylsulfanylphenyl)methyl methanesulfonate (PubChem CID 118482115) has the molecular formula C13H18O3S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4-cyclopentylsulfanylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-cyclopentylsulfanylphenyl)methyl methanesulfonate
PubChem CID118482115
Molecular FormulaC13H18O3S2
Molecular Weight286.42 g/mol
Exact Mass286.07
IUPAC Name(4-cyclopentylsulfanylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C13H18O3S2/c1-18(14,15)16-10-11-6-8-13(9-7-11)17-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3
InChIKeyLIQBBMLMUAIAMQ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.20
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 (4-cyclopentylsulfanylphenyl)methyl methanesulfonate?
The IUPAC name of (4-cyclopentylsulfanylphenyl)methyl methanesulfonate (CID 118482115) is (4-cyclopentylsulfanylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-cyclopentylsulfanylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-cyclopentylsulfanylphenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(SC2CCCC2)cc1.
What is the InChIKey of (4-cyclopentylsulfanylphenyl)methyl methanesulfonate?
The InChIKey is LIQBBMLMUAIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S2/c1-18(14,15)16-10-11-6-8-13(9-7-11)17-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3.
What are the key properties of (4-cyclopentylsulfanylphenyl)methyl methanesulfonate?
(4-cyclopentylsulfanylphenyl)methyl methanesulfonate has a molecular weight of 286.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentylsulfanylphenyl)methyl methanesulfonate is sourced from PubChem (CID 118482115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).