sodium pentadecyl sulfate

C15H31NaO4S — CID 23700089

IUPACsodium pentadecyl sulfate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeySMECTXYFLVLAJE-UHFFFAOYSA-M
MW330.47 g/mol
LogP1.56
Rot. Bonds15

About sodium pentadecyl sulfate

sodium pentadecyl sulfate (PubChem CID 23700089) has the molecular formula C15H31NaO4S and a molecular weight of 330.47 g/mol. Its IUPAC name is sodium pentadecyl sulfate.

Molecular Properties

Compound Namesodium pentadecyl sulfate
PubChem CID23700089
Molecular FormulaC15H31NaO4S
Molecular Weight330.47 g/mol
Exact Mass330.18
IUPAC Namesodium pentadecyl sulfate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeySMECTXYFLVLAJE-UHFFFAOYSA-M
XLogP1.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.56
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 tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
copper(1+);dodecyl sulfate
CID 174360133
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747
magnesium bis(tricosyl sulfate)
CID 101286759

Frequently Asked Questions

What is the IUPAC name of sodium pentadecyl sulfate?
The IUPAC name of sodium pentadecyl sulfate (CID 23700089) is sodium pentadecyl sulfate.
What is the SMILES notation for sodium pentadecyl sulfate?
The canonical SMILES for sodium pentadecyl sulfate is CCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium pentadecyl sulfate?
The InChIKey is SMECTXYFLVLAJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium pentadecyl sulfate?
sodium pentadecyl sulfate has a molecular weight of 330.47 g/mol, XLogP of 1.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentadecyl sulfate is sourced from PubChem (CID 23700089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).