methyl 4-methylbenzenesulfonate;phosphane

C8H13O3PS — CID 87524862

IUPACmethyl 4-methylbenzenesulfonate;phosphane
SMILESCOS(=O)(=O)c1ccc(C)cc1.P
InChIInChI=1S/C8H10O3S.H3P/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H3
InChIKeyZIILISRUJGCKDC-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.39
Rot. Bonds2

About methyl 4-methylbenzenesulfonate;phosphane

methyl 4-methylbenzenesulfonate;phosphane (PubChem CID 87524862) has the molecular formula C8H13O3PS and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;phosphane.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;phosphane
PubChem CID87524862
Molecular FormulaC8H13O3PS
Molecular Weight220.23 g/mol
Exact Mass220.03
IUPAC Namemethyl 4-methylbenzenesulfonate;phosphane
SMILESCOS(=O)(=O)c1ccc(C)cc1.P
InChIInChI=1S/C8H10O3S.H3P/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H3
InChIKeyZIILISRUJGCKDC-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;phosphane?
The IUPAC name of methyl 4-methylbenzenesulfonate;phosphane (CID 87524862) is methyl 4-methylbenzenesulfonate;phosphane.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;phosphane?
The canonical SMILES for methyl 4-methylbenzenesulfonate;phosphane is COS(=O)(=O)c1ccc(C)cc1.P.
What is the InChIKey of methyl 4-methylbenzenesulfonate;phosphane?
The InChIKey is ZIILISRUJGCKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.H3P/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H3.
What are the key properties of methyl 4-methylbenzenesulfonate;phosphane?
methyl 4-methylbenzenesulfonate;phosphane has a molecular weight of 220.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;phosphane is sourced from PubChem (CID 87524862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).