oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride

C10H14ClO3S2+ — CID 173414477

IUPACoxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)C[S+]=O)c(C)c1.Cl
InChIInChI=1S/C10H13O3S2.ClH/c1-7-4-8(2)10(9(3)5-7)15(12,13)6-14-11;/h4-5H,6H2,1-3H3;1H/q+1;
InChIKeySLBQNZKSWXDHTO-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.19
Rot. Bonds3

About oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride

oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride (PubChem CID 173414477) has the molecular formula C10H14ClO3S2+ and a molecular weight of 281.81 g/mol. Its IUPAC name is oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride.

Molecular Properties

Compound Nameoxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride
PubChem CID173414477
Molecular FormulaC10H14ClO3S2+
Molecular Weight281.81 g/mol
Exact Mass281.01
IUPAC Nameoxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)C[S+]=O)c(C)c1.Cl
InChIInChI=1S/C10H13O3S2.ClH/c1-7-4-8(2)10(9(3)5-7)15(12,13)6-14-11;/h4-5H,6H2,1-3H3;1H/q+1;
InChIKeySLBQNZKSWXDHTO-UHFFFAOYSA-N
XLogP2.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride?
The IUPAC name of oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride (CID 173414477) is oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride.
What is the SMILES notation for oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride?
The canonical SMILES for oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride is Cc1cc(C)c(S(=O)(=O)C[S+]=O)c(C)c1.Cl.
What is the InChIKey of oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride?
The InChIKey is SLBQNZKSWXDHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O3S2.ClH/c1-7-4-8(2)10(9(3)5-7)15(12,13)6-14-11;/h4-5H,6H2,1-3H3;1H/q+1;.
What are the key properties of oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride?
oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride has a molecular weight of 281.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[(2,4,6-trimethylphenyl)sulfonylmethyl]sulfanium;hydrochloride is sourced from PubChem (CID 173414477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).