undecyl methanesulfonate

C12H26O3S — CID 2817960

IUPACundecyl methanesulfonate
SMILESCCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C12H26O3S/c1-3-4-5-6-7-8-9-10-11-12-15-16(2,13)14/h3-12H2,1-2H3
InChIKeyITZQFSJTICWLHR-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.49
Rot. Bonds11

About undecyl methanesulfonate

undecyl methanesulfonate (PubChem CID 2817960) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is undecyl methanesulfonate.

Molecular Properties

Compound Nameundecyl methanesulfonate
PubChem CID2817960
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Nameundecyl methanesulfonate
SMILESCCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C12H26O3S/c1-3-4-5-6-7-8-9-10-11-12-15-16(2,13)14/h3-12H2,1-2H3
InChIKeyITZQFSJTICWLHR-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.49
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 undecyl methanesulfonate?
The IUPAC name of undecyl methanesulfonate (CID 2817960) is undecyl methanesulfonate.
What is the SMILES notation for undecyl methanesulfonate?
The canonical SMILES for undecyl methanesulfonate is CCCCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of undecyl methanesulfonate?
The InChIKey is ITZQFSJTICWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-3-4-5-6-7-8-9-10-11-12-15-16(2,13)14/h3-12H2,1-2H3.
What are the key properties of undecyl methanesulfonate?
undecyl methanesulfonate has a molecular weight of 250.40 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl methanesulfonate is sourced from PubChem (CID 2817960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).