hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate

C15H18O4S2 — CID 162338920

IUPAChydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](CO)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11OS.C7H8O3S/c1-10(7-9)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9H,7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKOTMHBQPDNOHIL-UHFFFAOYSA-M
MW326.44 g/mol
LogP2.14
Rot. Bonds3

About hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate

hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate (PubChem CID 162338920) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namehydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
PubChem CID162338920
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Namehydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
SMILESC[S+](CO)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11OS.C7H8O3S/c1-10(7-9)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9H,7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKOTMHBQPDNOHIL-UHFFFAOYSA-M
XLogP2.14
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
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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Related Compounds

benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate (CID 162338920) is hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate is C[S+](CO)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate?
The InChIKey is KOTMHBQPDNOHIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11OS.C7H8O3S/c1-10(7-9)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,9H,7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate?
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate has a molecular weight of 326.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 162338920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).