[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium

C12H20NO4S+ — CID 142314842

IUPAC[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
SMILESCCOc1cc(C([NH3+])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/p+1
InChIKeyBXUJVINGXQGNFD-UHFFFAOYSA-O
MW274.36 g/mol
LogP0.42
Rot. Bonds6

About [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium

[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium (PubChem CID 142314842) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium.

Molecular Properties

Compound Name[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
PubChem CID142314842
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
SMILESCCOc1cc(C([NH3+])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/p+1
InChIKeyBXUJVINGXQGNFD-UHFFFAOYSA-O
XLogP0.42
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.42
H-Bond Donors ≤ 51
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
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)ethyl]methanesulfonamide
CID 66838352
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
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-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium?
The IUPAC name of [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium (CID 142314842) is [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium.
What is the SMILES notation for [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium?
The canonical SMILES for [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium is CCOc1cc(C([NH3+])CS(C)(=O)=O)ccc1OC.
What is the InChIKey of [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium?
The InChIKey is BXUJVINGXQGNFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/p+1.
What are the key properties of [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium?
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium has a molecular weight of 274.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium is sourced from PubChem (CID 142314842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).