methyl phenylmethanesulfonate;hydrochloride

C8H11ClO3S — CID 174842265

IUPACmethyl phenylmethanesulfonate;hydrochloride
SMILESCOS(=O)(=O)Cc1ccccc1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-11-12(9,10)7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H
InChIKeyQSQJAFYEYHTGFZ-UHFFFAOYSA-N
MW222.69 g/mol
LogP1.58
Rot. Bonds3

About methyl phenylmethanesulfonate;hydrochloride

methyl phenylmethanesulfonate;hydrochloride (PubChem CID 174842265) has the molecular formula C8H11ClO3S and a molecular weight of 222.69 g/mol. Its IUPAC name is methyl phenylmethanesulfonate;hydrochloride.

Molecular Properties

Compound Namemethyl phenylmethanesulfonate;hydrochloride
PubChem CID174842265
Molecular FormulaC8H11ClO3S
Molecular Weight222.69 g/mol
Exact Mass222.01
IUPAC Namemethyl phenylmethanesulfonate;hydrochloride
SMILESCOS(=O)(=O)Cc1ccccc1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-11-12(9,10)7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H
InChIKeyQSQJAFYEYHTGFZ-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 51.58
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

benzylsulfonyl acetate
CID 18539477
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
(tetraethyl-λ5-phosphanyl) phenylmethanesulfonate
CID 141195623
[methyl-tris(2-methylpropyl)-λ5-phosphanyl] phenylmethanesulfonate
CID 141245724
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
ethenyl phenylmethanesulfonate
CID 54312072
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] phenylmethanesulfonate
CID 141260248
benzylsulfonyloxymethylphosphonic acid
CID 87100261
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
CID 18625063
2,2-dimethoxyethylsulfonylmethylbenzene
CID 66221543

Frequently Asked Questions

What is the IUPAC name of methyl phenylmethanesulfonate;hydrochloride?
The IUPAC name of methyl phenylmethanesulfonate;hydrochloride (CID 174842265) is methyl phenylmethanesulfonate;hydrochloride.
What is the SMILES notation for methyl phenylmethanesulfonate;hydrochloride?
The canonical SMILES for methyl phenylmethanesulfonate;hydrochloride is COS(=O)(=O)Cc1ccccc1.Cl.
What is the InChIKey of methyl phenylmethanesulfonate;hydrochloride?
The InChIKey is QSQJAFYEYHTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.ClH/c1-11-12(9,10)7-8-5-3-2-4-6-8;/h2-6H,7H2,1H3;1H.
What are the key properties of methyl phenylmethanesulfonate;hydrochloride?
methyl phenylmethanesulfonate;hydrochloride has a molecular weight of 222.69 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl phenylmethanesulfonate;hydrochloride is sourced from PubChem (CID 174842265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).