2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene

C18H22O4S — CID 69484833

IUPAC2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
SMILESCCOc1cc(C(CS(C)(=O)=O)c2ccccc2)ccc1OC
InChIInChI=1S/C18H22O4S/c1-4-22-18-12-15(10-11-17(18)21-2)16(13-23(3,19)20)14-8-6-5-7-9-14/h5-12,16H,4,13H2,1-3H3
InChIKeyRYMIQXGAQAKEAS-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.27
Rot. Bonds7

About 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene

2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene (PubChem CID 69484833) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene.

Molecular Properties

Compound Name2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
PubChem CID69484833
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
SMILESCCOc1cc(C(CS(C)(=O)=O)c2ccccc2)ccc1OC
InChIInChI=1S/C18H22O4S/c1-4-22-18-12-15(10-11-17(18)21-2)16(13-23(3,19)20)14-8-6-5-7-9-14/h5-12,16H,4,13H2,1-3H3
InChIKeyRYMIQXGAQAKEAS-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 138734132
N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)ethyl]methanesulfonamide
CID 66838352
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
[(3,4-diethoxyphenyl)-phenylmethyl]azanium
CID 4712217
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629532
(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
CID 140797808
(2R)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
CID 140797805
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene?
The IUPAC name of 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene (CID 69484833) is 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene.
What is the SMILES notation for 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene?
The canonical SMILES for 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene is CCOc1cc(C(CS(C)(=O)=O)c2ccccc2)ccc1OC.
What is the InChIKey of 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene?
The InChIKey is RYMIQXGAQAKEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-4-22-18-12-15(10-11-17(18)21-2)16(13-23(3,19)20)14-8-6-5-7-9-14/h5-12,16H,4,13H2,1-3H3.
What are the key properties of 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene?
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene has a molecular weight of 334.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene is sourced from PubChem (CID 69484833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).