methyl 4-methylbenzenesulfonate;hydrofluoride

C8H11FO3S — CID 158630886

IUPACmethyl 4-methylbenzenesulfonate;hydrofluoride
SMILESCOS(=O)(=O)c1ccc(C)cc1.F
InChIInChI=1S/C8H10O3S.FH/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H
InChIKeyAYTXPGPEBKRMEM-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-methylbenzenesulfonate;hydrofluoride

methyl 4-methylbenzenesulfonate;hydrofluoride (PubChem CID 158630886) has the molecular formula C8H11FO3S and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;hydrofluoride.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;hydrofluoride
PubChem CID158630886
Molecular FormulaC8H11FO3S
Molecular Weight206.24 g/mol
Exact Mass206.04
IUPAC Namemethyl 4-methylbenzenesulfonate;hydrofluoride
SMILESCOS(=O)(=O)c1ccc(C)cc1.F
InChIInChI=1S/C8H10O3S.FH/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H
InChIKeyAYTXPGPEBKRMEM-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.48
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;phosphane
CID 87524862
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
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;hydrofluoride?
The IUPAC name of methyl 4-methylbenzenesulfonate;hydrofluoride (CID 158630886) is methyl 4-methylbenzenesulfonate;hydrofluoride.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;hydrofluoride?
The canonical SMILES for methyl 4-methylbenzenesulfonate;hydrofluoride is COS(=O)(=O)c1ccc(C)cc1.F.
What is the InChIKey of methyl 4-methylbenzenesulfonate;hydrofluoride?
The InChIKey is AYTXPGPEBKRMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.FH/c1-7-3-5-8(6-4-7)12(9,10)11-2;/h3-6H,1-2H3;1H.
What are the key properties of methyl 4-methylbenzenesulfonate;hydrofluoride?
methyl 4-methylbenzenesulfonate;hydrofluoride has a molecular weight of 206.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;hydrofluoride is sourced from PubChem (CID 158630886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).