1-(oxiran-2-yl)propane-2-sulfonate

C5H9O4S- — CID 23171211

IUPAC1-(oxiran-2-yl)propane-2-sulfonate
SMILESCC(CC1CO1)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-4(10(6,7)8)2-5-3-9-5/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1
InChIKeyODXWWKHZBYRFPP-UHFFFAOYSA-M
MW165.19 g/mol
LogP-0.29
Rot. Bonds3

About 1-(oxiran-2-yl)propane-2-sulfonate

1-(oxiran-2-yl)propane-2-sulfonate (PubChem CID 23171211) has the molecular formula C5H9O4S- and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(oxiran-2-yl)propane-2-sulfonate.

Molecular Properties

Compound Name1-(oxiran-2-yl)propane-2-sulfonate
PubChem CID23171211
Molecular FormulaC5H9O4S-
Molecular Weight165.19 g/mol
Exact Mass165.02
IUPAC Name1-(oxiran-2-yl)propane-2-sulfonate
SMILESCC(CC1CO1)S(=O)(=O)[O-]
InChIInChI=1S/C5H10O4S/c1-4(10(6,7)8)2-5-3-9-5/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1
InChIKeyODXWWKHZBYRFPP-UHFFFAOYSA-M
XLogP-0.29
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(Oxiran-2-yl)propane-1-sulfonamide
CID 137942240
Methyl oxolan-2-ylmethanesulfonate
CID 53744960
Methyl 2-methoxyhexanesulfonate
CID 129727675
3-(Oxiran-2-yl)propyl methanesulfonate
CID 134849449
3-Ethyloxirane-2-sulfonic acid
CID 13761998
2-Oxiranemethanesulfonic acid, methyl ester
CID 15853286
1-(Oxiran-2-yl)pentane-2-sulfonic acid
CID 21616482
2-(Oxiran-2-yl)ethanesulfonic acid
CID 21616484
1-(Oxiran-2-yl)propane-2-sulfonic acid
CID 23171212
3-Butyloxathiirane 2,2-dioxide
CID 54324051
2-(3-Methyloxiran-2-yl)ethanesulfonic acid
CID 54475008
3-(Oxiran-2-yl)propane-1-sulfonic acid
CID 57215360

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)propane-2-sulfonate?
The IUPAC name of 1-(oxiran-2-yl)propane-2-sulfonate (CID 23171211) is 1-(oxiran-2-yl)propane-2-sulfonate.
What is the SMILES notation for 1-(oxiran-2-yl)propane-2-sulfonate?
The canonical SMILES for 1-(oxiran-2-yl)propane-2-sulfonate is CC(CC1CO1)S(=O)(=O)[O-].
What is the InChIKey of 1-(oxiran-2-yl)propane-2-sulfonate?
The InChIKey is ODXWWKHZBYRFPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S/c1-4(10(6,7)8)2-5-3-9-5/h4-5H,2-3H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 1-(oxiran-2-yl)propane-2-sulfonate?
1-(oxiran-2-yl)propane-2-sulfonate has a molecular weight of 165.19 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)propane-2-sulfonate is sourced from PubChem (CID 23171211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).