sodium 2-nonylicosyl sulfate

C29H59NaO4S — CID 101287456

IUPACsodium 2-nonylicosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-29(28-33-34(30,31)32)26-24-22-20-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyRDWMQHDLWDBOAW-UHFFFAOYSA-M
MW526.84 g/mol
LogP6.88
Rot. Bonds28

About sodium 2-nonylicosyl sulfate

sodium 2-nonylicosyl sulfate (PubChem CID 101287456) has the molecular formula C29H59NaO4S and a molecular weight of 526.84 g/mol. Its IUPAC name is sodium 2-nonylicosyl sulfate.

Molecular Properties

Compound Namesodium 2-nonylicosyl sulfate
PubChem CID101287456
Molecular FormulaC29H59NaO4S
Molecular Weight526.84 g/mol
Exact Mass526.40
IUPAC Namesodium 2-nonylicosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-29(28-33-34(30,31)32)26-24-22-20-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyRDWMQHDLWDBOAW-UHFFFAOYSA-M
XLogP6.88
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 56.88
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 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonadecyldocosyl sulfate
CID 101289328
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
potassium 2-tetradecyltricosyl sulfate
CID 101287683
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexyloctyl sulfate)
CID 101287238
potassium 2-heptylicosyl sulfate
CID 101287342

Frequently Asked Questions

What is the IUPAC name of sodium 2-nonylicosyl sulfate?
The IUPAC name of sodium 2-nonylicosyl sulfate (CID 101287456) is sodium 2-nonylicosyl sulfate.
What is the SMILES notation for sodium 2-nonylicosyl sulfate?
The canonical SMILES for sodium 2-nonylicosyl sulfate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-nonylicosyl sulfate?
The InChIKey is RDWMQHDLWDBOAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H60O4S.Na/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-29(28-33-34(30,31)32)26-24-22-20-10-8-6-4-2;/h29H,3-28H2,1-2H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 2-nonylicosyl sulfate?
sodium 2-nonylicosyl sulfate has a molecular weight of 526.84 g/mol, XLogP of 6.88, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nonylicosyl sulfate is sourced from PubChem (CID 101287456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).