ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene

C18H26O3S — CID 161269952

IUPACethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
SMILESC.CCOCc1ccccc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O.C8H10O2S.CH4/c1-2-10-8-9-6-4-3-5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;/h3-7H,2,8H2,1H3;3-6H,1-2H3;1H4
InChIKeyVDRHEIBZNBNZBD-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.26
Rot. Bonds4

About ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene

ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene (PubChem CID 161269952) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Nameethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
PubChem CID161269952
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Nameethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
SMILESC.CCOCc1ccccc1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O.C8H10O2S.CH4/c1-2-10-8-9-6-4-3-5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;/h3-7H,2,8H2,1H3;3-6H,1-2H3;1H4
InChIKeyVDRHEIBZNBNZBD-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(213C)ethoxymethylbenzene
CID 87947851
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
1-(benzenesulfonyl)-3-(ethoxymethyl)benzene
CID 134455223
methylsulfonylmethoxymethylbenzene
CID 118027529
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355783
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
ethoxymethylbenzene;propylbenzene
CID 174975433
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779

Frequently Asked Questions

What is the IUPAC name of ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene?
The IUPAC name of ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene (CID 161269952) is ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene?
The canonical SMILES for ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene is C.CCOCc1ccccc1.Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene?
The InChIKey is VDRHEIBZNBNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H10O2S.CH4/c1-2-10-8-9-6-4-3-5-7-9;1-7-3-5-8(6-4-7)11(2,9)10;/h3-7H,2,8H2,1H3;3-6H,1-2H3;1H4.
What are the key properties of ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene?
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene has a molecular weight of 322.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 161269952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).