sodium 1-carboxyheptadecan-8-yl sulfate

C18H35NaO6S — CID 23668646

IUPACsodium 1-carboxyheptadecan-8-yl sulfate
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O6S.Na/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyLBBMGWMTZMVZCT-UHFFFAOYSA-M
MW402.53 g/mol
LogP1.79
Rot. Bonds18

About sodium 1-carboxyheptadecan-8-yl sulfate

sodium 1-carboxyheptadecan-8-yl sulfate (PubChem CID 23668646) has the molecular formula C18H35NaO6S and a molecular weight of 402.53 g/mol. Its IUPAC name is sodium 1-carboxyheptadecan-8-yl sulfate.

Molecular Properties

Compound Namesodium 1-carboxyheptadecan-8-yl sulfate
PubChem CID23668646
Molecular FormulaC18H35NaO6S
Molecular Weight402.53 g/mol
Exact Mass402.21
IUPAC Namesodium 1-carboxyheptadecan-8-yl sulfate
SMILESCCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O6S.Na/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1
InChIKeyLBBMGWMTZMVZCT-UHFFFAOYSA-M
XLogP1.79
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
13-methoxyhenicosanoic acid
CID 15389271
13-hydroperoxyoctadecanoic acid
CID 86209099
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
CID 141281849
sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
CID 71439620
potassium;icosan-9-yl tetradecanoate;octadecanoic acid;hydroxide
CID 157287401

Frequently Asked Questions

What is the IUPAC name of sodium 1-carboxyheptadecan-8-yl sulfate?
The IUPAC name of sodium 1-carboxyheptadecan-8-yl sulfate (CID 23668646) is sodium 1-carboxyheptadecan-8-yl sulfate.
What is the SMILES notation for sodium 1-carboxyheptadecan-8-yl sulfate?
The canonical SMILES for sodium 1-carboxyheptadecan-8-yl sulfate is CCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-carboxyheptadecan-8-yl sulfate?
The InChIKey is LBBMGWMTZMVZCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O6S.Na/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1-carboxyheptadecan-8-yl sulfate?
sodium 1-carboxyheptadecan-8-yl sulfate has a molecular weight of 402.53 g/mol, XLogP of 1.79, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-carboxyheptadecan-8-yl sulfate is sourced from PubChem (CID 23668646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).