sodium butyl sulfate

C4H9NaO4S — CID 23677966

IUPACsodium butyl sulfate
SMILESCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyNGDIAZZSCVVCEW-UHFFFAOYSA-M
MW176.17 g/mol
LogP-2.73
Rot. Bonds4

About sodium butyl sulfate

sodium butyl sulfate (PubChem CID 23677966) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium butyl sulfate.

Molecular Properties

Compound Namesodium butyl sulfate
PubChem CID23677966
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium butyl sulfate
SMILESCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10O4S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1
InChIKeyNGDIAZZSCVVCEW-UHFFFAOYSA-M
XLogP-2.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.73
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

Diethyl Sulfate
CID 6163
Sulfuric acid, dibutyl ester
CID 12239
Sulfuric acid, dipropyl ester
CID 69015
Butyl sulfate
CID 4437320
Pentyl sulfate
CID 6365119
Sulfuric acid, monopentyl ester, sodium salt (1:1)
CID 23680281
Sodium isoamyl sulfate
CID 23675774
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Diethyl sulfate-d10
CID 71309939
Sulfuric acid, monobutyl ester
CID 70471
Butyl ethyl sulfate
CID 79979
Butyl sulfurochloridate
CID 13310121

Frequently Asked Questions

What is the IUPAC name of sodium butyl sulfate?
The IUPAC name of sodium butyl sulfate (CID 23677966) is sodium butyl sulfate.
What is the SMILES notation for sodium butyl sulfate?
The canonical SMILES for sodium butyl sulfate is CCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium butyl sulfate?
The InChIKey is NGDIAZZSCVVCEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium butyl sulfate?
sodium butyl sulfate has a molecular weight of 176.17 g/mol, XLogP of -2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butyl sulfate is sourced from PubChem (CID 23677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).