3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid

C9H9NO5S — CID 175409791

IUPAC3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid
SMILESC=C(C(=O)Nc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO5S/c1-6(16(13,14)15)9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,1H2,(H,10,12)(H,13,14,15)
InChIKeyHBDVBMZNRPCFAT-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.73
Rot. Bonds3

About 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid

3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid (PubChem CID 175409791) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid
PubChem CID175409791
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid
SMILESC=C(C(=O)Nc1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C9H9NO5S/c1-6(16(13,14)15)9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,1H2,(H,10,12)(H,13,14,15)
InChIKeyHBDVBMZNRPCFAT-UHFFFAOYSA-N
XLogP0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;N-(4-hydroxyphenyl)acetamide;hexahydrate
CID 173295896
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CID 59006143
CID 59006143
N-(4-hydroxyphenyl)acetamide;iron
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N'-(3,5-dichlorophenyl)-N-(4-hydroxyphenyl)oxamide
CID 108502099
(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 134117407
bis(N-(4-hydroxyphenyl)acetamide);zirconium(2+);dichloride
CID 174353959
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
N-(4-hydroxyphenyl)-2-oxoacetamide
CID 22743962
4-[1-(methylamino)ethenylamino]phenol
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4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
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2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide
CID 118374238

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid?
The IUPAC name of 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid (CID 175409791) is 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid?
The canonical SMILES for 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid is C=C(C(=O)Nc1ccc(O)cc1)S(=O)(=O)O.
What is the InChIKey of 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid?
The InChIKey is HBDVBMZNRPCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-6(16(13,14)15)9(12)10-7-2-4-8(11)5-3-7/h2-5,11H,1H2,(H,10,12)(H,13,14,15).
What are the key properties of 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid?
3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid has a molecular weight of 243.24 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyanilino)-3-oxoprop-1-ene-2-sulfonic acid is sourced from PubChem (CID 175409791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).