2-hexyldecyl methanesulfonate

C17H36O3S — CID 14596246

IUPAC2-hexyldecyl methanesulfonate
SMILESCCCCCCCCC(CCCCCC)COS(C)(=O)=O
InChIInChI=1S/C17H36O3S/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)16-20-21(3,18)19/h17H,4-16H2,1-3H3
InChIKeyXZGFCPHKLRQESC-UHFFFAOYSA-N
MW320.54 g/mol
LogP5.30
Rot. Bonds15

About 2-hexyldecyl methanesulfonate

2-hexyldecyl methanesulfonate (PubChem CID 14596246) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-hexyldecyl methanesulfonate.

Molecular Properties

Compound Name2-hexyldecyl methanesulfonate
PubChem CID14596246
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name2-hexyldecyl methanesulfonate
SMILESCCCCCCCCC(CCCCCC)COS(C)(=O)=O
InChIInChI=1S/C17H36O3S/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)16-20-21(3,18)19/h17H,4-16H2,1-3H3
InChIKeyXZGFCPHKLRQESC-UHFFFAOYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.30
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 2-hexyldecyl methanesulfonate?
The IUPAC name of 2-hexyldecyl methanesulfonate (CID 14596246) is 2-hexyldecyl methanesulfonate.
What is the SMILES notation for 2-hexyldecyl methanesulfonate?
The canonical SMILES for 2-hexyldecyl methanesulfonate is CCCCCCCCC(CCCCCC)COS(C)(=O)=O.
What is the InChIKey of 2-hexyldecyl methanesulfonate?
The InChIKey is XZGFCPHKLRQESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)16-20-21(3,18)19/h17H,4-16H2,1-3H3.
What are the key properties of 2-hexyldecyl methanesulfonate?
2-hexyldecyl methanesulfonate has a molecular weight of 320.54 g/mol, XLogP of 5.30, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl methanesulfonate is sourced from PubChem (CID 14596246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).