[(Z)-octadec-9-enyl] hydroxymethanesulfonate

C19H38O4S — CID 174791093

IUPAC[(Z)-octadec-9-enyl] hydroxymethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)CO
InChIInChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(21,22)19-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyNHYXTJDZRFUYOB-KTKRTIGZSA-N
MW362.58 g/mol
LogP5.32
Rot. Bonds18

About [(Z)-octadec-9-enyl] hydroxymethanesulfonate

[(Z)-octadec-9-enyl] hydroxymethanesulfonate (PubChem CID 174791093) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] hydroxymethanesulfonate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] hydroxymethanesulfonate
PubChem CID174791093
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name[(Z)-octadec-9-enyl] hydroxymethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)CO
InChIInChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(21,22)19-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
InChIKeyNHYXTJDZRFUYOB-KTKRTIGZSA-N
XLogP5.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005
tetradec-9-enyl hydrogen sulfate
CID 123445931
ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
CID 122436829
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
dodecyl dodec-1-ene-1-sulfonate
CID 170848113
dec-4-enyl methanesulfonate
CID 123139134
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
CID 121330829
pentyl ethanesulfonate
CID 19609002

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] hydroxymethanesulfonate?
The IUPAC name of [(Z)-octadec-9-enyl] hydroxymethanesulfonate (CID 174791093) is [(Z)-octadec-9-enyl] hydroxymethanesulfonate.
What is the SMILES notation for [(Z)-octadec-9-enyl] hydroxymethanesulfonate?
The canonical SMILES for [(Z)-octadec-9-enyl] hydroxymethanesulfonate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)CO.
What is the InChIKey of [(Z)-octadec-9-enyl] hydroxymethanesulfonate?
The InChIKey is NHYXTJDZRFUYOB-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24(21,22)19-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] hydroxymethanesulfonate?
[(Z)-octadec-9-enyl] hydroxymethanesulfonate has a molecular weight of 362.58 g/mol, XLogP of 5.32, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] hydroxymethanesulfonate is sourced from PubChem (CID 174791093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).