sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate

C9H12O4S2 — CID 123878920

IUPACsulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
SMILESO=S.[3H]CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S.OS/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;/i1T;
InChIKeyHOJNOBODJKFGGC-PXDSPCEXSA-N
MW250.33 g/mol
LogP1.38
Rot. Bonds4

About sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate

sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate (PubChem CID 123878920) has the molecular formula C9H12O4S2 and a molecular weight of 250.33 g/mol. Its IUPAC name is sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namesulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
PubChem CID123878920
Molecular FormulaC9H12O4S2
Molecular Weight250.33 g/mol
Exact Mass250.03
IUPAC Namesulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
SMILESO=S.[3H]CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S.OS/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;/i1T;
InChIKeyHOJNOBODJKFGGC-PXDSPCEXSA-N
XLogP1.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
4-methoxybut-2-ynyl 4-methylbenzenesulfonate
CID 10610958
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[2-(2-methylpropyl)hydrazinyl] 4-methylbenzenesulfonate
CID 87143000
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848

Frequently Asked Questions

What is the IUPAC name of sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate?
The IUPAC name of sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate (CID 123878920) is sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate.
What is the SMILES notation for sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate?
The canonical SMILES for sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate is O=S.[3H]CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate?
The InChIKey is HOJNOBODJKFGGC-PXDSPCEXSA-N. The full InChI is InChI=1S/C9H12O3S.OS/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-2/h4-7H,3H2,1-2H3;/i1T;.
What are the key properties of sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate?
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate has a molecular weight of 250.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 123878920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).