5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

C23H18O9S — CID 6335415

IUPAC5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
InChIInChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+
InChIKeyKXOWVZNVTQLQPD-XMHGGMMESA-N
MW470.46 g/mol
LogP2.99
Rot. Bonds5

About 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 6335415) has the molecular formula C23H18O9S and a molecular weight of 470.46 g/mol. Its IUPAC name is 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID6335415
Molecular FormulaC23H18O9S
Molecular Weight470.46 g/mol
Exact Mass470.07
IUPAC Name5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
InChIInChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+
InChIKeyKXOWVZNVTQLQPD-XMHGGMMESA-N
XLogP2.99
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (CID 6335415) is 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O.
What is the InChIKey of 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is KXOWVZNVTQLQPD-XMHGGMMESA-N. The full InChI is InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+.
What are the key properties of 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 470.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 6335415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).