dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

C14H22O4S2 — CID 3062268

IUPACdimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C7H15OS/c1-6-2-4-7(5-3-6)11(8,9)10;1-9(2)6-7-4-3-5-8-7/h2-5H,1H3,(H,8,9,10);7H,3-6H2,1-2H3/q;+1/p-1
InChIKeyPASKMZLMZRIGCX-UHFFFAOYSA-M
MW318.46 g/mol
LogP1.94
Rot. Bonds3

About dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 3062268) has the molecular formula C14H22O4S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
PubChem CID3062268
Molecular FormulaC14H22O4S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Namedimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESC[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C7H15OS/c1-6-2-4-7(5-3-6)11(8,9)10;1-9(2)6-7-4-3-5-8-7/h2-5H,1H3,(H,8,9,10);7H,3-6H2,1-2H3/q;+1/p-1
InChIKeyPASKMZLMZRIGCX-UHFFFAOYSA-M
XLogP1.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (CID 3062268) is dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is C[S+](C)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is PASKMZLMZRIGCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C7H15OS/c1-6-2-4-7(5-3-6)11(8,9)10;1-9(2)6-7-4-3-5-8-7/h2-5H,1H3,(H,8,9,10);7H,3-6H2,1-2H3/q;+1/p-1.
What are the key properties of dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 318.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 3062268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).