sodium 3-methylbutanoyl sulfate

C5H9NaO5S — CID 174781395

IUPACsodium 3-methylbutanoyl sulfate
SMILESCC(C)CC(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O5S.Na/c1-4(2)3-5(6)10-11(7,8)9;/h4H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyZOGMZPFIFZYURR-UHFFFAOYSA-M
MW204.18 g/mol
LogP-2.96
Rot. Bonds3

About sodium 3-methylbutanoyl sulfate

sodium 3-methylbutanoyl sulfate (PubChem CID 174781395) has the molecular formula C5H9NaO5S and a molecular weight of 204.18 g/mol. Its IUPAC name is sodium 3-methylbutanoyl sulfate.

Molecular Properties

Compound Namesodium 3-methylbutanoyl sulfate
PubChem CID174781395
Molecular FormulaC5H9NaO5S
Molecular Weight204.18 g/mol
Exact Mass204.01
IUPAC Namesodium 3-methylbutanoyl sulfate
SMILESCC(C)CC(=O)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H10O5S.Na/c1-4(2)3-5(6)10-11(7,8)9;/h4H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyZOGMZPFIFZYURR-UHFFFAOYSA-M
XLogP-2.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutanoyl sulfate?
The IUPAC name of sodium 3-methylbutanoyl sulfate (CID 174781395) is sodium 3-methylbutanoyl sulfate.
What is the SMILES notation for sodium 3-methylbutanoyl sulfate?
The canonical SMILES for sodium 3-methylbutanoyl sulfate is CC(C)CC(=O)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methylbutanoyl sulfate?
The InChIKey is ZOGMZPFIFZYURR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O5S.Na/c1-4(2)3-5(6)10-11(7,8)9;/h4H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 3-methylbutanoyl sulfate?
sodium 3-methylbutanoyl sulfate has a molecular weight of 204.18 g/mol, XLogP of -2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutanoyl sulfate is sourced from PubChem (CID 174781395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).