deuteriomethyl 4-methylbenzenesulfonate

C8H10O3S — CID 129134824

IUPACdeuteriomethyl 4-methylbenzenesulfonate
SMILES[2H]COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3/i2D
InChIKeyVUQUOGPMUUJORT-VMNATFBRSA-N
MW187.24 g/mol
LogP1.33
Rot. Bonds3

About deuteriomethyl 4-methylbenzenesulfonate

deuteriomethyl 4-methylbenzenesulfonate (PubChem CID 129134824) has the molecular formula C8H10O3S and a molecular weight of 187.24 g/mol. Its IUPAC name is deuteriomethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedeuteriomethyl 4-methylbenzenesulfonate
PubChem CID129134824
Molecular FormulaC8H10O3S
Molecular Weight187.24 g/mol
Exact Mass187.04
IUPAC Namedeuteriomethyl 4-methylbenzenesulfonate
SMILES[2H]COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3/i2D
InChIKeyVUQUOGPMUUJORT-VMNATFBRSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
amino 4-methylbenzenesulfonate
CID 10965249
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4-methylphenyl)sulfonyl sulfate
CID 23103740
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
perchloryl 4-methylbenzenesulfonate
CID 87266305

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 4-methylbenzenesulfonate?
The IUPAC name of deuteriomethyl 4-methylbenzenesulfonate (CID 129134824) is deuteriomethyl 4-methylbenzenesulfonate.
What is the SMILES notation for deuteriomethyl 4-methylbenzenesulfonate?
The canonical SMILES for deuteriomethyl 4-methylbenzenesulfonate is [2H]COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of deuteriomethyl 4-methylbenzenesulfonate?
The InChIKey is VUQUOGPMUUJORT-VMNATFBRSA-N. The full InChI is InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3/i2D.
What are the key properties of deuteriomethyl 4-methylbenzenesulfonate?
deuteriomethyl 4-methylbenzenesulfonate has a molecular weight of 187.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 129134824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).