3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid

C29H24O16S3 — CID 57046670

IUPAC3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
SMILESCOc1cc(OS(=O)(=O)c2c(OC)ccc(C(=O)c3ccc(OC)c(S(=O)(=O)O)c3O)c2O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C29H24O16S3/c1-42-19-11-9-16(26(32)28(19)47(37,38)39)25(31)17-10-12-20(43-2)29(27(17)33)48(40,41)45-21-14-22(44-3)23(46(34,35)36)13-18(21)24(30)15-7-5-4-6-8-15/h4-14,32-33H,1-3H3,(H,34,35,36)(H,37,38,39)
InChIKeyQAAGQBGZMTZQMS-UHFFFAOYSA-N
MW724.70 g/mol
LogP2.85
Rot. Bonds12

About 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid

3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid (PubChem CID 57046670) has the molecular formula C29H24O16S3 and a molecular weight of 724.70 g/mol. Its IUPAC name is 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
PubChem CID57046670
Molecular FormulaC29H24O16S3
Molecular Weight724.70 g/mol
Exact Mass724.02
IUPAC Name3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
SMILESCOc1cc(OS(=O)(=O)c2c(OC)ccc(C(=O)c3ccc(OC)c(S(=O)(=O)O)c3O)c2O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C29H24O16S3/c1-42-19-11-9-16(26(32)28(19)47(37,38)39)25(31)17-10-12-20(43-2)29(27(17)33)48(40,41)45-21-14-22(44-3)23(46(34,35)36)13-18(21)24(30)15-7-5-4-6-8-15/h4-14,32-33H,1-3H3,(H,34,35,36)(H,37,38,39)
InChIKeyQAAGQBGZMTZQMS-UHFFFAOYSA-N
XLogP2.85
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid with MolForge

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Related Compounds

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664
2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
CID 21477999
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
(3-ethyl-2-hydroxy-4-methoxyphenyl)-phenylmethanone
CID 18714090
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
CID 18779398

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid?
The IUPAC name of 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid (CID 57046670) is 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid.
What is the SMILES notation for 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid?
The canonical SMILES for 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid is COc1cc(OS(=O)(=O)c2c(OC)ccc(C(=O)c3ccc(OC)c(S(=O)(=O)O)c3O)c2O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid?
The InChIKey is QAAGQBGZMTZQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O16S3/c1-42-19-11-9-16(26(32)28(19)47(37,38)39)25(31)17-10-12-20(43-2)29(27(17)33)48(40,41)45-21-14-22(44-3)23(46(34,35)36)13-18(21)24(30)15-7-5-4-6-8-15/h4-14,32-33H,1-3H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid?
3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid has a molecular weight of 724.70 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid is sourced from PubChem (CID 57046670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).