hexyl sulfate

C6H13O4S- — CID 3968640

IUPAChexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeyIDUWTCGPAPTSFB-UHFFFAOYSA-M
MW181.23 g/mol
LogP1.04
Rot. Bonds6

About hexyl sulfate

hexyl sulfate (PubChem CID 3968640) has the molecular formula C6H13O4S- and a molecular weight of 181.23 g/mol. Its IUPAC name is hexyl sulfate.

Molecular Properties

Compound Namehexyl sulfate
PubChem CID3968640
Molecular FormulaC6H13O4S-
Molecular Weight181.23 g/mol
Exact Mass181.05
IUPAC Namehexyl sulfate
SMILESCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1
InChIKeyIDUWTCGPAPTSFB-UHFFFAOYSA-M
XLogP1.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.04
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 Hexyl Sulfate
CID 23678858
Sulfuric acid, monopentyl ester, sodium salt (1:1)
CID 23680281
Hexyl Sulfamate
CID 87432
Pentyl sulfate
CID 6365119
Sodium n-heptyl sulfate
CID 23668352
Sulfuric acid monohexyl ester
CID 75157
Heptyl sulfate
CID 22497782
Hexyl sulfurofluoridate
CID 13414497
Dihexyl sulfate
CID 14747182
Sulfuric acid, monohexyl ester, ammonium salt (1:1)
CID 6365713
Sulfuric acid, monohexyl ester, potassium salt (1:1)
CID 23668628
Methyl n-amyl sulfate
CID 14877087

Frequently Asked Questions

What is the IUPAC name of hexyl sulfate?
The IUPAC name of hexyl sulfate (CID 3968640) is hexyl sulfate.
What is the SMILES notation for hexyl sulfate?
The canonical SMILES for hexyl sulfate is CCCCCCOS(=O)(=O)[O-].
What is the InChIKey of hexyl sulfate?
The InChIKey is IDUWTCGPAPTSFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1.
What are the key properties of hexyl sulfate?
hexyl sulfate has a molecular weight of 181.23 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl sulfate is sourced from PubChem (CID 3968640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).