sodium 5-methylpentadecan-6-yl sulfate

C16H33NaO4S — CID 118576675

IUPACsodium 5-methylpentadecan-6-yl sulfate
SMILESCCCCCCCCCC(OS(=O)(=O)[O-])C(C)CCCC.[Na+]
InChIInChI=1S/C16H34O4S.Na/c1-4-6-8-9-10-11-12-14-16(20-21(17,18)19)15(3)13-7-5-2;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyFZCDBPNGTYROSQ-UHFFFAOYSA-M
MW344.49 g/mol
LogP1.80
Rot. Bonds14

About sodium 5-methylpentadecan-6-yl sulfate

sodium 5-methylpentadecan-6-yl sulfate (PubChem CID 118576675) has the molecular formula C16H33NaO4S and a molecular weight of 344.49 g/mol. Its IUPAC name is sodium 5-methylpentadecan-6-yl sulfate.

Molecular Properties

Compound Namesodium 5-methylpentadecan-6-yl sulfate
PubChem CID118576675
Molecular FormulaC16H33NaO4S
Molecular Weight344.49 g/mol
Exact Mass344.20
IUPAC Namesodium 5-methylpentadecan-6-yl sulfate
SMILESCCCCCCCCCC(OS(=O)(=O)[O-])C(C)CCCC.[Na+]
InChIInChI=1S/C16H34O4S.Na/c1-4-6-8-9-10-11-12-14-16(20-21(17,18)19)15(3)13-7-5-2;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyFZCDBPNGTYROSQ-UHFFFAOYSA-M
XLogP1.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 51.80
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 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
3-ethylsulfonyloxynonan-2-yl ethanesulfonate
CID 89440098
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
sodium henicos-1-en-3-yl sulfate
CID 87898302
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
2-sulfooxydecan-3-yl hydrogen sulfate
CID 21409613

Frequently Asked Questions

What is the IUPAC name of sodium 5-methylpentadecan-6-yl sulfate?
The IUPAC name of sodium 5-methylpentadecan-6-yl sulfate (CID 118576675) is sodium 5-methylpentadecan-6-yl sulfate.
What is the SMILES notation for sodium 5-methylpentadecan-6-yl sulfate?
The canonical SMILES for sodium 5-methylpentadecan-6-yl sulfate is CCCCCCCCCC(OS(=O)(=O)[O-])C(C)CCCC.[Na+].
What is the InChIKey of sodium 5-methylpentadecan-6-yl sulfate?
The InChIKey is FZCDBPNGTYROSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O4S.Na/c1-4-6-8-9-10-11-12-14-16(20-21(17,18)19)15(3)13-7-5-2;/h15-16H,4-14H2,1-3H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 5-methylpentadecan-6-yl sulfate?
sodium 5-methylpentadecan-6-yl sulfate has a molecular weight of 344.49 g/mol, XLogP of 1.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylpentadecan-6-yl sulfate is sourced from PubChem (CID 118576675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).