sodium octadecan-5-yl sulfate

C18H37NaO4S — CID 172840129

IUPACsodium octadecan-5-yl sulfate
SMILESCCCCCCCCCCCCCC(CCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.Na/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(16-6-4-2)22-23(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWRIWETQNZLZLNX-UHFFFAOYSA-M
MW372.55 g/mol
LogP2.73
Rot. Bonds17

About sodium octadecan-5-yl sulfate

sodium octadecan-5-yl sulfate (PubChem CID 172840129) has the molecular formula C18H37NaO4S and a molecular weight of 372.55 g/mol. Its IUPAC name is sodium octadecan-5-yl sulfate.

Molecular Properties

Compound Namesodium octadecan-5-yl sulfate
PubChem CID172840129
Molecular FormulaC18H37NaO4S
Molecular Weight372.55 g/mol
Exact Mass372.23
IUPAC Namesodium octadecan-5-yl sulfate
SMILESCCCCCCCCCCCCCC(CCCC)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H38O4S.Na/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(16-6-4-2)22-23(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWRIWETQNZLZLNX-UHFFFAOYSA-M
XLogP2.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium nonadecan-5-yl sulfate
CID 175685922
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium 1-carboxyheptadecan-8-yl sulfate
CID 23668646
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
potassium octan-2-yl sulfate
CID 101286744
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
sodium 5-methylpentadecan-6-yl sulfate
CID 118576675
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
nonacosan-11-yl methanesulfonate
CID 162497235

Frequently Asked Questions

What is the IUPAC name of sodium octadecan-5-yl sulfate?
The IUPAC name of sodium octadecan-5-yl sulfate (CID 172840129) is sodium octadecan-5-yl sulfate.
What is the SMILES notation for sodium octadecan-5-yl sulfate?
The canonical SMILES for sodium octadecan-5-yl sulfate is CCCCCCCCCCCCCC(CCCC)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium octadecan-5-yl sulfate?
The InChIKey is WRIWETQNZLZLNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38O4S.Na/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(16-6-4-2)22-23(19,20)21;/h18H,3-17H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium octadecan-5-yl sulfate?
sodium octadecan-5-yl sulfate has a molecular weight of 372.55 g/mol, XLogP of 2.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octadecan-5-yl sulfate is sourced from PubChem (CID 172840129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).