methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)

C20H32O12S4 — CID 159322206

IUPACmethyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
SMILESCOS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.COS(C)(=O)=O.COS(C)(=O)=O
InChIInChI=1S/2C8H10O3S.2C2H6O3S/c2*1-7-3-5-8(6-4-7)12(9,10)11-2;2*1-5-6(2,3)4/h2*3-6H,1-2H3;2*1-2H3
InChIKeyLDXGMDOPMXDBBR-UHFFFAOYSA-N
MW592.73 g/mol
LogP1.85
Rot. Bonds6

About methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)

methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate) (PubChem CID 159322206) has the molecular formula C20H32O12S4 and a molecular weight of 592.73 g/mol. Its IUPAC name is methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate).

Molecular Properties

Compound Namemethyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
PubChem CID159322206
Molecular FormulaC20H32O12S4
Molecular Weight592.73 g/mol
Exact Mass592.08
IUPAC Namemethyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
SMILESCOS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.COS(C)(=O)=O.COS(C)(=O)=O
InChIInChI=1S/2C8H10O3S.2C2H6O3S/c2*1-7-3-5-8(6-4-7)12(9,10)11-2;2*1-5-6(2,3)4/h2*3-6H,1-2H3;2*1-2H3
InChIKeyLDXGMDOPMXDBBR-UHFFFAOYSA-N
XLogP1.85
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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
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
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)?
The IUPAC name of methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate) (CID 159322206) is methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate).
What is the SMILES notation for methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)?
The canonical SMILES for methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate) is COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.COS(C)(=O)=O.COS(C)(=O)=O.
What is the InChIKey of methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)?
The InChIKey is LDXGMDOPMXDBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O3S.2C2H6O3S/c2*1-7-3-5-8(6-4-7)12(9,10)11-2;2*1-5-6(2,3)4/h2*3-6H,1-2H3;2*1-2H3.
What are the key properties of methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)?
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate) has a molecular weight of 592.73 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate) is sourced from PubChem (CID 159322206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).