2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid

C15H12O9S2 — CID 169079970

IUPAC2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
SMILESO=C(/C=C/c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H12O9S2/c16-11(10-3-6-13(18)15(8-10)26(22,23)24)4-1-9-2-5-12(17)14(7-9)25(19,20)21/h1-8,17-18H,(H,19,20,21)(H,22,23,24)/b4-1+
InChIKeyLWGWURJYLRYTJV-DAFODLJHSA-N
MW400.39 g/mol
LogP1.49
Rot. Bonds5

About 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid

2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid (PubChem CID 169079970) has the molecular formula C15H12O9S2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
PubChem CID169079970
Molecular FormulaC15H12O9S2
Molecular Weight400.39 g/mol
Exact Mass399.99
IUPAC Name2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
SMILESO=C(/C=C/c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C15H12O9S2/c16-11(10-3-6-13(18)15(8-10)26(22,23)24)4-1-9-2-5-12(17)14(7-9)25(19,20)21/h1-8,17-18H,(H,19,20,21)(H,22,23,24)/b4-1+
InChIKeyLWGWURJYLRYTJV-DAFODLJHSA-N
XLogP1.49
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
2-hydroxy-5-[3-(4-methylphenyl)prop-2-enoyl]benzamide
CID 174963027
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid (CID 169079970) is 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid is O=C(/C=C/c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid?
The InChIKey is LWGWURJYLRYTJV-DAFODLJHSA-N. The full InChI is InChI=1S/C15H12O9S2/c16-11(10-3-6-13(18)15(8-10)26(22,23)24)4-1-9-2-5-12(17)14(7-9)25(19,20)21/h1-8,17-18H,(H,19,20,21)(H,22,23,24)/b4-1+.
What are the key properties of 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid?
2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid has a molecular weight of 400.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 169079970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).