2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane

C23H34O9S2 — CID 160663477

IUPAC2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane
SMILESC.CCOc1cc(/C=C/S(C)(=O)=O)ccc1O.CCOc1cc(C(O)CS(C)(=O)=O)ccc1O
InChIInChI=1S/C11H16O5S.C11H14O4S.CH4/c1-3-16-11-6-8(4-5-9(11)12)10(13)7-17(2,14)15;1-3-15-11-8-9(4-5-10(11)12)6-7-16(2,13)14;/h4-6,10,12-13H,3,7H2,1-2H3;4-8,12H,3H2,1-2H3;1H4/b;7-6+;
InChIKeyRLZCIXVDSXAZID-FPCGKXSPSA-N
MW518.65 g/mol
LogP3.31
Rot. Bonds9

About 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane

2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane (PubChem CID 160663477) has the molecular formula C23H34O9S2 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane.

Molecular Properties

Compound Name2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane
PubChem CID160663477
Molecular FormulaC23H34O9S2
Molecular Weight518.65 g/mol
Exact Mass518.16
IUPAC Name2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane
SMILESC.CCOc1cc(/C=C/S(C)(=O)=O)ccc1O.CCOc1cc(C(O)CS(C)(=O)=O)ccc1O
InChIInChI=1S/C11H16O5S.C11H14O4S.CH4/c1-3-16-11-6-8(4-5-9(11)12)10(13)7-17(2,14)15;1-3-15-11-8-9(4-5-10(11)12)6-7-16(2,13)14;/h4-6,10,12-13H,3,7H2,1-2H3;4-8,12H,3H2,1-2H3;1H4/b;7-6+;
InChIKeyRLZCIXVDSXAZID-FPCGKXSPSA-N
XLogP3.31
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
4-[(E)-3-aminobut-1-enyl]-2-ethoxyphenol
CID 103091555
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
1-(3,4-diethylphenyl)-2-methylsulfonylethanol
CID 113319164
2-ethoxy-4-[(Z)-1-hydroxydec-7-enyl]phenol
CID 172611452
3-ethoxy-2-methoxy-5-[(Z)-2-methylsulfonylethenyl]pyridine
CID 146412250
2-ethoxy-4-[(Z)-3,3,3-trifluoro-2-(trifluoromethylsulfonyl)prop-1-enyl]phenol
CID 118400665
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 135822912

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane?
The IUPAC name of 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane (CID 160663477) is 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane.
What is the SMILES notation for 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane?
The canonical SMILES for 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane is C.CCOc1cc(/C=C/S(C)(=O)=O)ccc1O.CCOc1cc(C(O)CS(C)(=O)=O)ccc1O.
What is the InChIKey of 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane?
The InChIKey is RLZCIXVDSXAZID-FPCGKXSPSA-N. The full InChI is InChI=1S/C11H16O5S.C11H14O4S.CH4/c1-3-16-11-6-8(4-5-9(11)12)10(13)7-17(2,14)15;1-3-15-11-8-9(4-5-10(11)12)6-7-16(2,13)14;/h4-6,10,12-13H,3,7H2,1-2H3;4-8,12H,3H2,1-2H3;1H4/b;7-6+;.
What are the key properties of 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane?
2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane has a molecular weight of 518.65 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane is sourced from PubChem (CID 160663477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).