[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate

C18H36O3S — CID 118938830

IUPAC[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
SMILESCCCC/C=C\CCCCCCCCC[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C18H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-22(3,19)20/h7-8,18H,4-6,9-17H2,1-3H3/b8-7-/t18-/m1/s1
InChIKeyZFILKZDXRWLEFD-JTHGQSKGSA-N
MW332.55 g/mol
LogP5.61
Rot. Bonds15

About [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate

[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate (PubChem CID 118938830) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
PubChem CID118938830
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
SMILESCCCC/C=C\CCCCCCCCC[C@@H](C)OS(C)(=O)=O
InChIInChI=1S/C18H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-22(3,19)20/h7-8,18H,4-6,9-17H2,1-3H3/b8-7-/t18-/m1/s1
InChIKeyZFILKZDXRWLEFD-JTHGQSKGSA-N
XLogP5.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-12-methoxytridec-5-ene
CID 87205093
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
pentan-2-yl methanesulfonate
CID 12859934
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
(Z)-14-methoxypentadec-7-ene
CID 87205017
(E)-tridec-8-en-2-ol
CID 173250287
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
octan-2-yl ethanesulfonate
CID 89439714
(Z)-11-methyldodec-5-ene
CID 159147265
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
nonacosan-11-yl methanesulfonate
CID 162497235

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate?
The IUPAC name of [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate (CID 118938830) is [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate.
What is the SMILES notation for [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate?
The canonical SMILES for [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate is CCCC/C=C\CCCCCCCCC[C@@H](C)OS(C)(=O)=O.
What is the InChIKey of [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate?
The InChIKey is ZFILKZDXRWLEFD-JTHGQSKGSA-N. The full InChI is InChI=1S/C18H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-22(3,19)20/h7-8,18H,4-6,9-17H2,1-3H3/b8-7-/t18-/m1/s1.
What are the key properties of [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate?
[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate has a molecular weight of 332.55 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-heptadec-12-en-2-yl] methanesulfonate is sourced from PubChem (CID 118938830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).