ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate

C18H20O9S — CID 70358894

IUPACethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate
SMILESCCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCC)ccc2O)c1.O
InChIInChI=1S/C18H18O8S.H2O/c1-3-25-17(21)11-5-7-13(19)15(9-11)27(23,24)16-10-12(6-8-14(16)20)18(22)26-4-2;/h5-10,19-20H,3-4H2,1-2H3;1H2
InChIKeySWBYLNCGGDJAAT-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.46
Rot. Bonds6

About ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate

ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate (PubChem CID 70358894) has the molecular formula C18H20O9S and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate.

Molecular Properties

Compound Nameethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate
PubChem CID70358894
Molecular FormulaC18H20O9S
Molecular Weight412.42 g/mol
Exact Mass412.08
IUPAC Nameethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate
SMILESCCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCC)ccc2O)c1.O
InChIInChI=1S/C18H18O8S.H2O/c1-3-25-17(21)11-5-7-13(19)15(9-11)27(23,24)16-10-12(6-8-14(16)20)18(22)26-4-2;/h5-10,19-20H,3-4H2,1-2H3;1H2
InChIKeySWBYLNCGGDJAAT-UHFFFAOYSA-N
XLogP1.46
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
CID 22160920
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 4-hydroxy-3-iodobenzoate
CID 11220038
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate?
The IUPAC name of ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate (CID 70358894) is ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate.
What is the SMILES notation for ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate?
The canonical SMILES for ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate is CCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCC)ccc2O)c1.O.
What is the InChIKey of ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate?
The InChIKey is SWBYLNCGGDJAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8S.H2O/c1-3-25-17(21)11-5-7-13(19)15(9-11)27(23,24)16-10-12(6-8-14(16)20)18(22)26-4-2;/h5-10,19-20H,3-4H2,1-2H3;1H2.
What are the key properties of ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate?
ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate has a molecular weight of 412.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate is sourced from PubChem (CID 70358894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).