ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate

C17H22O6S2 — CID 159715992

IUPACethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S.C8H10O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyMZKZGEQWKNQVNG-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate

ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate (PubChem CID 159715992) has the molecular formula C17H22O6S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
PubChem CID159715992
Molecular FormulaC17H22O6S2
Molecular Weight386.49 g/mol
Exact Mass386.09
IUPAC Nameethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O3S.C8H10O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyMZKZGEQWKNQVNG-UHFFFAOYSA-N
XLogP3.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
CID 123878920
ethyl 4-fluorobenzenesulfonate
CID 15066302
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
methyl 4-methylbenzenesulfonate;tris(2-methylpropyl)phosphane
CID 174735726
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate?
The IUPAC name of ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate (CID 159715992) is ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate?
The canonical SMILES for ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate?
The InChIKey is MZKZGEQWKNQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C8H10O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-7H,3H2,1-2H3;3-6H,1-2H3.
What are the key properties of ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate?
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate has a molecular weight of 386.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159715992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).