oxiran-2-ylmethanesulfonic acid;toluene

C10H14O4S — CID 174811658

IUPACoxiran-2-ylmethanesulfonic acid;toluene
SMILESCc1ccccc1.O=S(=O)(O)CC1CO1
InChIInChI=1S/C7H8.C3H6O4S/c1-7-5-3-2-4-6-7;4-8(5,6)2-3-1-7-3/h2-6H,1H3;3H,1-2H2,(H,4,5,6)
InChIKeyJDECIQLVJYXRMQ-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.27
Rot. Bonds2

About oxiran-2-ylmethanesulfonic acid;toluene

oxiran-2-ylmethanesulfonic acid;toluene (PubChem CID 174811658) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is oxiran-2-ylmethanesulfonic acid;toluene.

Molecular Properties

Compound Nameoxiran-2-ylmethanesulfonic acid;toluene
PubChem CID174811658
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Nameoxiran-2-ylmethanesulfonic acid;toluene
SMILESCc1ccccc1.O=S(=O)(O)CC1CO1
InChIInChI=1S/C7H8.C3H6O4S/c1-7-5-3-2-4-6-7;4-8(5,6)2-3-1-7-3/h2-6H,1H3;3H,1-2H2,(H,4,5,6)
InChIKeyJDECIQLVJYXRMQ-UHFFFAOYSA-N
XLogP1.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethanesulfonic acid;toluene?
The IUPAC name of oxiran-2-ylmethanesulfonic acid;toluene (CID 174811658) is oxiran-2-ylmethanesulfonic acid;toluene.
What is the SMILES notation for oxiran-2-ylmethanesulfonic acid;toluene?
The canonical SMILES for oxiran-2-ylmethanesulfonic acid;toluene is Cc1ccccc1.O=S(=O)(O)CC1CO1.
What is the InChIKey of oxiran-2-ylmethanesulfonic acid;toluene?
The InChIKey is JDECIQLVJYXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H6O4S/c1-7-5-3-2-4-6-7;4-8(5,6)2-3-1-7-3/h2-6H,1H3;3H,1-2H2,(H,4,5,6).
What are the key properties of oxiran-2-ylmethanesulfonic acid;toluene?
oxiran-2-ylmethanesulfonic acid;toluene has a molecular weight of 230.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethanesulfonic acid;toluene is sourced from PubChem (CID 174811658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).