sodium propan-2-yl sulfate

C3H7NaO4S — CID 23669914

IUPACsodium propan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1
InChIKeyYHVRBEAAJOBGSQ-UHFFFAOYSA-M
MW162.14 g/mol
LogP-3.12
Rot. Bonds2

About sodium propan-2-yl sulfate

sodium propan-2-yl sulfate (PubChem CID 23669914) has the molecular formula C3H7NaO4S and a molecular weight of 162.14 g/mol. Its IUPAC name is sodium propan-2-yl sulfate.

Molecular Properties

Compound Namesodium propan-2-yl sulfate
PubChem CID23669914
Molecular FormulaC3H7NaO4S
Molecular Weight162.14 g/mol
Exact Mass162.00
IUPAC Namesodium propan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S.Na/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1
InChIKeyYHVRBEAAJOBGSQ-UHFFFAOYSA-M
XLogP-3.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Diisopropyl sulfate
CID 18096
Sodium ethyl sulfate
CID 23680278
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Sodium;1,1,2,2,2-pentadeuterioethyl sulfate
CID 46782931
Methyl methyl methyl methyl sulfate
CID 129712077
Ethyl propan-2-yl sulfate
CID 58571405
Propio-sulfate
CID 129717899
Propan-2-yl sulfate
CID 3824413
CID 4496939
CID 4496939
Isopropyl chlorosulfonate
CID 12837955
Propan-2-yl sulfite
CID 20679383
Sodium butan-2-yl sulfate
CID 21353353

Frequently Asked Questions

What is the IUPAC name of sodium propan-2-yl sulfate?
The IUPAC name of sodium propan-2-yl sulfate (CID 23669914) is sodium propan-2-yl sulfate.
What is the SMILES notation for sodium propan-2-yl sulfate?
The canonical SMILES for sodium propan-2-yl sulfate is CC(C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium propan-2-yl sulfate?
The InChIKey is YHVRBEAAJOBGSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S.Na/c1-3(2)7-8(4,5)6;/h3H,1-2H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium propan-2-yl sulfate?
sodium propan-2-yl sulfate has a molecular weight of 162.14 g/mol, XLogP of -3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propan-2-yl sulfate is sourced from PubChem (CID 23669914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).