2,2-dimethoxyethylsulfonylmethylbenzene

C11H16O4S — CID 66221543

IUPAC2,2-dimethoxyethylsulfonylmethylbenzene
SMILESCOC(CS(=O)(=O)Cc1ccccc1)OC
InChIInChI=1S/C11H16O4S/c1-14-11(15-2)9-16(12,13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyZKCBSMUTBSGJJE-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.22
Rot. Bonds6

About 2,2-dimethoxyethylsulfonylmethylbenzene

2,2-dimethoxyethylsulfonylmethylbenzene (PubChem CID 66221543) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 2,2-dimethoxyethylsulfonylmethylbenzene.

Molecular Properties

Compound Name2,2-dimethoxyethylsulfonylmethylbenzene
PubChem CID66221543
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name2,2-dimethoxyethylsulfonylmethylbenzene
SMILESCOC(CS(=O)(=O)Cc1ccccc1)OC
InChIInChI=1S/C11H16O4S/c1-14-11(15-2)9-16(12,13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyZKCBSMUTBSGJJE-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxyethylsulfonylmethylbenzene
CID 64641584
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
3-benzylsulfonylpropane-1,2-diol
CID 111757505
2-(2,2-dimethoxyethylsulfonylmethyl)-1,4-dimethoxynaphthalene
CID 101000982
1-benzylsulfonyl-N-propylpropan-2-amine
CID 64645364
2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
2-benzylsulfonyl-1-(4-methylphenyl)ethanol
CID 111472432
(2R)-1-benzylsulfonyl-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977010
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037571

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethylsulfonylmethylbenzene?
The IUPAC name of 2,2-dimethoxyethylsulfonylmethylbenzene (CID 66221543) is 2,2-dimethoxyethylsulfonylmethylbenzene.
What is the SMILES notation for 2,2-dimethoxyethylsulfonylmethylbenzene?
The canonical SMILES for 2,2-dimethoxyethylsulfonylmethylbenzene is COC(CS(=O)(=O)Cc1ccccc1)OC.
What is the InChIKey of 2,2-dimethoxyethylsulfonylmethylbenzene?
The InChIKey is ZKCBSMUTBSGJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-14-11(15-2)9-16(12,13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethoxyethylsulfonylmethylbenzene?
2,2-dimethoxyethylsulfonylmethylbenzene has a molecular weight of 244.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethylsulfonylmethylbenzene is sourced from PubChem (CID 66221543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).