hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol

C34H70O5S — CID 175110005

IUPAChexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C18H36O.C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h9-10,19H,2-8,11-18H2,1H3;2-16H2,1H3,(H,17,18,19)/b10-9-;
InChIKeyCSNHXAOCOKNYIO-KVVVOXFISA-N
MW591.00 g/mol
LogP11.30
Rot. Bonds31

About hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol

hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol (PubChem CID 175110005) has the molecular formula C34H70O5S and a molecular weight of 591.00 g/mol. Its IUPAC name is hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol.

Molecular Properties

Compound Namehexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
PubChem CID175110005
Molecular FormulaC34H70O5S
Molecular Weight591.00 g/mol
Exact Mass590.49
IUPAC Namehexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C18H36O.C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h9-10,19H,2-8,11-18H2,1H3;2-16H2,1H3,(H,17,18,19)/b10-9-;
InChIKeyCSNHXAOCOKNYIO-KVVVOXFISA-N
XLogP11.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 511.30
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Related Compounds

tetradec-9-enyl hydrogen sulfate
CID 123445931
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
CID 122436829
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
[(Z)-oct-5-enyl] hydrogen sulfate
CID 10058896
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
alumane;octadecyl hydrogen sulfate
CID 175420064

Frequently Asked Questions

What is the IUPAC name of hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol?
The IUPAC name of hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol (CID 175110005) is hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol.
What is the SMILES notation for hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol?
The canonical SMILES for hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol?
The InChIKey is CSNHXAOCOKNYIO-KVVVOXFISA-N. The full InChI is InChI=1S/C18H36O.C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h9-10,19H,2-8,11-18H2,1H3;2-16H2,1H3,(H,17,18,19)/b10-9-;.
What are the key properties of hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol?
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol has a molecular weight of 591.00 g/mol, XLogP of 11.30, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol is sourced from PubChem (CID 175110005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).