ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate

C12H17NO6S — CID 171897814

IUPACethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H17NO6S/c1-2-19-11(15)7-9(14)12(16)8-5-3-4-6-10(8)20(13,17)18/h3-6,9,12,14,16H,2,7H2,1H3,(H2,13,17,18)
InChIKeyGQMWKIKAUCFQPC-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.32
Rot. Bonds6

About ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate

ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate (PubChem CID 171897814) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
PubChem CID171897814
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Nameethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C12H17NO6S/c1-2-19-11(15)7-9(14)12(16)8-5-3-4-6-10(8)20(13,17)18/h3-6,9,12,14,16H,2,7H2,1H3,(H2,13,17,18)
InChIKeyGQMWKIKAUCFQPC-UHFFFAOYSA-N
XLogP-0.32
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate (CID 171897814) is ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate is CCOC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The InChIKey is GQMWKIKAUCFQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-2-19-11(15)7-9(14)12(16)8-5-3-4-6-10(8)20(13,17)18/h3-6,9,12,14,16H,2,7H2,1H3,(H2,13,17,18).
What are the key properties of ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate has a molecular weight of 303.34 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate is sourced from PubChem (CID 171897814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).