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

C11H15NO6S — CID 171896022

IUPACmethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H15NO6S/c1-18-10(14)6-8(13)11(15)7-4-2-3-5-9(7)19(12,16)17/h2-5,8,11,13,15H,6H2,1H3,(H2,12,16,17)
InChIKeyQREWOYYIFFJLFD-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.71
Rot. Bonds5

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

methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate (PubChem CID 171896022) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
PubChem CID171896022
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Namemethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C11H15NO6S/c1-18-10(14)6-8(13)11(15)7-4-2-3-5-9(7)19(12,16)17/h2-5,8,11,13,15H,6H2,1H3,(H2,12,16,17)
InChIKeyQREWOYYIFFJLFD-UHFFFAOYSA-N
XLogP-0.71
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
methyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171895601
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate (CID 171896022) is methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate is COC(=O)CC(O)C(O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
The InChIKey is QREWOYYIFFJLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-18-10(14)6-8(13)11(15)7-4-2-3-5-9(7)19(12,16)17/h2-5,8,11,13,15H,6H2,1H3,(H2,12,16,17).
What are the key properties of methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate?
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate has a molecular weight of 289.31 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate is sourced from PubChem (CID 171896022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).