sodium hexyl sulfate

C6H13NaO4S — CID 23678858

IUPACsodium hexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyWSVLUYNDHYCZGD-UHFFFAOYSA-M
MW204.22 g/mol
LogP-1.95
Rot. Bonds6

About sodium hexyl sulfate

sodium hexyl sulfate (PubChem CID 23678858) has the molecular formula C6H13NaO4S and a molecular weight of 204.22 g/mol. Its IUPAC name is sodium hexyl sulfate.

Molecular Properties

Compound Namesodium hexyl sulfate
PubChem CID23678858
Molecular FormulaC6H13NaO4S
Molecular Weight204.22 g/mol
Exact Mass204.04
IUPAC Namesodium hexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyWSVLUYNDHYCZGD-UHFFFAOYSA-M
XLogP-1.95
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.95
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
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747
copper(1+);dodecyl sulfate
CID 174360133
zinc octyl sulfate
CID 139716471

Frequently Asked Questions

What is the IUPAC name of sodium hexyl sulfate?
The IUPAC name of sodium hexyl sulfate (CID 23678858) is sodium hexyl sulfate.
What is the SMILES notation for sodium hexyl sulfate?
The canonical SMILES for sodium hexyl sulfate is CCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium hexyl sulfate?
The InChIKey is WSVLUYNDHYCZGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium hexyl sulfate?
sodium hexyl sulfate has a molecular weight of 204.22 g/mol, XLogP of -1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexyl sulfate is sourced from PubChem (CID 23678858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).