sodium propyl sulfate

C3H7NaO4S — CID 23677965

IUPACsodium propyl sulfate
SMILESCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyCEHCOJSZSZWUIG-UHFFFAOYSA-M
MW162.14 g/mol
LogP-3.12
Rot. Bonds3

About sodium propyl sulfate

sodium propyl sulfate (PubChem CID 23677965) has the molecular formula C3H7NaO4S and a molecular weight of 162.14 g/mol. Its IUPAC name is sodium propyl sulfate.

Molecular Properties

Compound Namesodium propyl sulfate
PubChem CID23677965
Molecular FormulaC3H7NaO4S
Molecular Weight162.14 g/mol
Exact Mass162.00
IUPAC Namesodium propyl sulfate
SMILESCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyCEHCOJSZSZWUIG-UHFFFAOYSA-M
XLogP-3.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Sulfuric acid, dipropyl ester
CID 69015
Sodium ethyl sulfate
CID 23680278
Ethyl sulfate anion
CID 3804841
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Sodium;1,1,2,2,2-pentadeuterioethyl sulfate
CID 46782931
Ethyl sulfate;hydron
CID 57448826
Sodium isopropyl sulfate
CID 23669914
Sodium ethyl sulfate monohydrate
CID 25022159
Fluoro propyl sulfate
CID 155182826
Fluoro propoxy sulfate
CID 172685802
Propio-sulfate
CID 129717899
Propan-2-yl sulfate
CID 3824413

Frequently Asked Questions

What is the IUPAC name of sodium propyl sulfate?
The IUPAC name of sodium propyl sulfate (CID 23677965) is sodium propyl sulfate.
What is the SMILES notation for sodium propyl sulfate?
The canonical SMILES for sodium propyl sulfate is CCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium propyl sulfate?
The InChIKey is CEHCOJSZSZWUIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S.Na/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium propyl sulfate?
sodium propyl sulfate has a molecular weight of 162.14 g/mol, XLogP of -3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propyl sulfate is sourced from PubChem (CID 23677965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).