sodium hexadec-9-enoyl sulfate

C16H29NaO5S — CID 173151539

IUPACsodium hexadec-9-enoyl sulfate
SMILESCCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20;/h7-8H,2-6,9-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyKRALCKWQQTYSMD-UHFFFAOYSA-M
MW356.46 g/mol
LogP1.25
Rot. Bonds14

About sodium hexadec-9-enoyl sulfate

sodium hexadec-9-enoyl sulfate (PubChem CID 173151539) has the molecular formula C16H29NaO5S and a molecular weight of 356.46 g/mol. Its IUPAC name is sodium hexadec-9-enoyl sulfate.

Molecular Properties

Compound Namesodium hexadec-9-enoyl sulfate
PubChem CID173151539
Molecular FormulaC16H29NaO5S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Namesodium hexadec-9-enoyl sulfate
SMILESCCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20;/h7-8H,2-6,9-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyKRALCKWQQTYSMD-UHFFFAOYSA-M
XLogP1.25
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;decanoyl sulfate;ethoxyethane
CID 155316659
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
disodium;propyl octadec-9-enoate;sulfate
CID 173063888
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 88653725
3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
CID 175577720

Frequently Asked Questions

What is the IUPAC name of sodium hexadec-9-enoyl sulfate?
The IUPAC name of sodium hexadec-9-enoyl sulfate (CID 173151539) is sodium hexadec-9-enoyl sulfate.
What is the SMILES notation for sodium hexadec-9-enoyl sulfate?
The canonical SMILES for sodium hexadec-9-enoyl sulfate is CCCCCCC=CCCCCCCCC(=O)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium hexadec-9-enoyl sulfate?
The InChIKey is KRALCKWQQTYSMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20;/h7-8H,2-6,9-15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium hexadec-9-enoyl sulfate?
sodium hexadec-9-enoyl sulfate has a molecular weight of 356.46 g/mol, XLogP of 1.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexadec-9-enoyl sulfate is sourced from PubChem (CID 173151539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).