sodium 2-tetradecyltricosyl sulfate

C37H75NaO4S — CID 101287685

IUPACsodium 2-tetradecyltricosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C37H76O4S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,38,39,40);/q;+1/p-1
InChIKeyISZQMISEPXFSJR-UHFFFAOYSA-M
MW639.06 g/mol
LogP10.00
Rot. Bonds36

About sodium 2-tetradecyltricosyl sulfate

sodium 2-tetradecyltricosyl sulfate (PubChem CID 101287685) has the molecular formula C37H75NaO4S and a molecular weight of 639.06 g/mol. Its IUPAC name is sodium 2-tetradecyltricosyl sulfate.

Molecular Properties

Compound Namesodium 2-tetradecyltricosyl sulfate
PubChem CID101287685
Molecular FormulaC37H75NaO4S
Molecular Weight639.06 g/mol
Exact Mass638.53
IUPAC Namesodium 2-tetradecyltricosyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C37H76O4S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,38,39,40);/q;+1/p-1
InChIKeyISZQMISEPXFSJR-UHFFFAOYSA-M
XLogP10.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 510.00
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-hexadecyldocosyl sulfate
CID 101289268
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonylicosyl sulfate
CID 101287456
sodium 2-nonadecyldocosyl sulfate
CID 101289328
potassium 2-tetradecyltricosyl sulfate
CID 101287683
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
calcium bis(2-hexyloctyl sulfate)
CID 101287238
potassium 2-heptylicosyl sulfate
CID 101287342
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257

Frequently Asked Questions

What is the IUPAC name of sodium 2-tetradecyltricosyl sulfate?
The IUPAC name of sodium 2-tetradecyltricosyl sulfate (CID 101287685) is sodium 2-tetradecyltricosyl sulfate.
What is the SMILES notation for sodium 2-tetradecyltricosyl sulfate?
The canonical SMILES for sodium 2-tetradecyltricosyl sulfate is CCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-tetradecyltricosyl sulfate?
The InChIKey is ISZQMISEPXFSJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H76O4S.Na/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37(36-41-42(38,39)40)34-32-30-28-26-24-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,38,39,40);/q;+1/p-1.
What are the key properties of sodium 2-tetradecyltricosyl sulfate?
sodium 2-tetradecyltricosyl sulfate has a molecular weight of 639.06 g/mol, XLogP of 10.00, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-tetradecyltricosyl sulfate is sourced from PubChem (CID 101287685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).