propan-2-yl sulfate

C3H7O4S- — CID 3824413

IUPACpropan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-]
InChIInChI=1S/C3H8O4S/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1
InChIKeyIVNFTPCOZIGNAE-UHFFFAOYSA-M
MW139.15 g/mol
LogP-0.13
Rot. Bonds2

About propan-2-yl sulfate

propan-2-yl sulfate (PubChem CID 3824413) has the molecular formula C3H7O4S- and a molecular weight of 139.15 g/mol. Its IUPAC name is propan-2-yl sulfate.

Molecular Properties

Compound Namepropan-2-yl sulfate
PubChem CID3824413
Molecular FormulaC3H7O4S-
Molecular Weight139.15 g/mol
Exact Mass139.01
IUPAC Namepropan-2-yl sulfate
SMILESCC(C)OS(=O)(=O)[O-]
InChIInChI=1S/C3H8O4S/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1
InChIKeyIVNFTPCOZIGNAE-UHFFFAOYSA-M
XLogP-0.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.13
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
4-Methyl-1,3,2-dioxathiolane 2,2-Dioxide
CID 9964107
1-Methylethyl hydrogen sulfate
CID 81327
(4R)-4-Methyl-1,3,2-dioxathiolane 2,2-dioxide
CID 59377073
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
2-Fluorosulfonyloxy-propane
CID 12662411
Sodium isopropyl sulfate
CID 23669914
Methyl methyl methyl methyl sulfate
CID 129712077
Fluoro propyl sulfate
CID 155182826
(4S)-Methyl-[1,3,2]dioxathiolane 2,2-dioxide
CID 10942500
Ctk0J6268
CID 10219491
Ethyl propan-2-yl sulfate
CID 58571405

Frequently Asked Questions

What is the IUPAC name of propan-2-yl sulfate?
The IUPAC name of propan-2-yl sulfate (CID 3824413) is propan-2-yl sulfate.
What is the SMILES notation for propan-2-yl sulfate?
The canonical SMILES for propan-2-yl sulfate is CC(C)OS(=O)(=O)[O-].
What is the InChIKey of propan-2-yl sulfate?
The InChIKey is IVNFTPCOZIGNAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1.
What are the key properties of propan-2-yl sulfate?
propan-2-yl sulfate has a molecular weight of 139.15 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl sulfate is sourced from PubChem (CID 3824413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).