2-methylpropyl sulfate

C4H9O4S- — CID 19738582

IUPAC2-methylpropyl sulfate
SMILESCC(C)COS(=O)(=O)[O-]
InChIInChI=1S/C4H10O4S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyJVNPHYVDWYJFES-UHFFFAOYSA-M
MW153.18 g/mol
LogP0.12
Rot. Bonds3

About 2-methylpropyl sulfate

2-methylpropyl sulfate (PubChem CID 19738582) has the molecular formula C4H9O4S- and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-methylpropyl sulfate.

Molecular Properties

Compound Name2-methylpropyl sulfate
PubChem CID19738582
Molecular FormulaC4H9O4S-
Molecular Weight153.18 g/mol
Exact Mass153.02
IUPAC Name2-methylpropyl sulfate
SMILESCC(C)COS(=O)(=O)[O-]
InChIInChI=1S/C4H10O4S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyJVNPHYVDWYJFES-UHFFFAOYSA-M
XLogP0.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.12
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

Diethyl Sulfate
CID 6163
Sulfuric acid, dipropyl ester
CID 69015
Butyl sulfate
CID 4437320
sulfuric acid, bis(2-methylpropylamine) salt
CID 202513
Sodium isoamyl sulfate
CID 23675774
2-Methylpropyl hydrogen sulfate
CID 202514
Diethyl sulfate-d10
CID 71309939
2-Methylpropyl chloranesulfonate
CID 11593516
5-Methyl-1,3,2lambda~6~-dioxathiane-2,2-dione
CID 71373736
Butyl ethyl sulfate
CID 79979
Isobutyl fluorosulfate
CID 129812808
Methyl n-butyl sulfate
CID 23311669

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl sulfate?
The IUPAC name of 2-methylpropyl sulfate (CID 19738582) is 2-methylpropyl sulfate.
What is the SMILES notation for 2-methylpropyl sulfate?
The canonical SMILES for 2-methylpropyl sulfate is CC(C)COS(=O)(=O)[O-].
What is the InChIKey of 2-methylpropyl sulfate?
The InChIKey is JVNPHYVDWYJFES-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O4S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1.
What are the key properties of 2-methylpropyl sulfate?
2-methylpropyl sulfate has a molecular weight of 153.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl sulfate is sourced from PubChem (CID 19738582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).