oxiran-2-ylmethyl butane-1-sulfonate

C7H14O4S — CID 19907586

IUPACoxiran-2-ylmethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1CO1
InChIInChI=1S/C7H14O4S/c1-2-3-4-12(8,9)11-6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyAOZWGHXADHOQQQ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds6

About oxiran-2-ylmethyl butane-1-sulfonate

oxiran-2-ylmethyl butane-1-sulfonate (PubChem CID 19907586) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is oxiran-2-ylmethyl butane-1-sulfonate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl butane-1-sulfonate
PubChem CID19907586
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameoxiran-2-ylmethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1CO1
InChIInChI=1S/C7H14O4S/c1-2-3-4-12(8,9)11-6-7-5-10-7/h7H,2-6H2,1H3
InChIKeyAOZWGHXADHOQQQ-UHFFFAOYSA-N
XLogP0.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl butane-1-sulfonate?
The IUPAC name of oxiran-2-ylmethyl butane-1-sulfonate (CID 19907586) is oxiran-2-ylmethyl butane-1-sulfonate.
What is the SMILES notation for oxiran-2-ylmethyl butane-1-sulfonate?
The canonical SMILES for oxiran-2-ylmethyl butane-1-sulfonate is CCCCS(=O)(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl butane-1-sulfonate?
The InChIKey is AOZWGHXADHOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-3-4-12(8,9)11-6-7-5-10-7/h7H,2-6H2,1H3.
What are the key properties of oxiran-2-ylmethyl butane-1-sulfonate?
oxiran-2-ylmethyl butane-1-sulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl butane-1-sulfonate is sourced from PubChem (CID 19907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).