(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate

C13H19ClO3S2 — CID 22387891

IUPAC(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate
SMILESCCCCCSc1ccc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H19ClO3S2/c1-3-4-5-8-18-12-7-6-11(13(14)9-12)10-17-19(2,15)16/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyXBGDGNDIJIFRGL-UHFFFAOYSA-N
MW322.88 g/mol
LogP4.10
Rot. Bonds8

About (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate

(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate (PubChem CID 22387891) has the molecular formula C13H19ClO3S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate
PubChem CID22387891
Molecular FormulaC13H19ClO3S2
Molecular Weight322.88 g/mol
Exact Mass322.05
IUPAC Name(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate
SMILESCCCCCSc1ccc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H19ClO3S2/c1-3-4-5-8-18-12-7-6-11(13(14)9-12)10-17-19(2,15)16/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyXBGDGNDIJIFRGL-UHFFFAOYSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate (CID 22387891) is (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate is CCCCCSc1ccc(COS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate?
The InChIKey is XBGDGNDIJIFRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S2/c1-3-4-5-8-18-12-7-6-11(13(14)9-12)10-17-19(2,15)16/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate?
(2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate has a molecular weight of 322.88 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pentylsulfanylphenyl)methyl methanesulfonate is sourced from PubChem (CID 22387891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).