1-(1-ethoxyethoxy)ethylsulfonylbenzene

C12H18O4S — CID 12656509

IUPAC1-(1-ethoxyethoxy)ethylsulfonylbenzene
SMILESCCOC(C)OC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O4S/c1-4-15-10(2)16-11(3)17(13,14)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyGHWSMCMVVYFZFH-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds6

About 1-(1-ethoxyethoxy)ethylsulfonylbenzene

1-(1-ethoxyethoxy)ethylsulfonylbenzene (PubChem CID 12656509) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(1-ethoxyethoxy)ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-ethoxyethoxy)ethylsulfonylbenzene
PubChem CID12656509
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-(1-ethoxyethoxy)ethylsulfonylbenzene
SMILESCCOC(C)OC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O4S/c1-4-15-10(2)16-11(3)17(13,14)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyGHWSMCMVVYFZFH-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.21
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

1-isocyanoethylsulfonylbenzene
CID 141249336
2,2-diethoxyethylsulfonylbenzene
CID 11436831
2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
1-bromoethylsulfonylbenzene
CID 13411545
benzenesulfonylbenzene;1,1'-biphenyl;ethoxyethane
CID 67285974
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
1-(1-ethoxyethoxy)ethanol;N-methyl-1-phenylmethanamine
CID 23224540
2,2-diethoxyethylsulfonylmethylbenzene
CID 64641584
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethoxy)ethylsulfonylbenzene?
The IUPAC name of 1-(1-ethoxyethoxy)ethylsulfonylbenzene (CID 12656509) is 1-(1-ethoxyethoxy)ethylsulfonylbenzene.
What is the SMILES notation for 1-(1-ethoxyethoxy)ethylsulfonylbenzene?
The canonical SMILES for 1-(1-ethoxyethoxy)ethylsulfonylbenzene is CCOC(C)OC(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(1-ethoxyethoxy)ethylsulfonylbenzene?
The InChIKey is GHWSMCMVVYFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-4-15-10(2)16-11(3)17(13,14)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3.
What are the key properties of 1-(1-ethoxyethoxy)ethylsulfonylbenzene?
1-(1-ethoxyethoxy)ethylsulfonylbenzene has a molecular weight of 258.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethoxy)ethylsulfonylbenzene is sourced from PubChem (CID 12656509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).