2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid

C15H14O11S2 — CID 21477999

IUPAC2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)c(O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C15H14O11S2/c1-25-9-5-3-7(14(12(9)17)27(19,20)21)11(16)8-4-6-10(26-2)13(18)15(8)28(22,23)24/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyOTKUIMVBJDMTIT-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.84
Rot. Bonds6

About 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid

2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid (PubChem CID 21477999) has the molecular formula C15H14O11S2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
PubChem CID21477999
Molecular FormulaC15H14O11S2
Molecular Weight434.40 g/mol
Exact Mass434.00
IUPAC Name2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(=O)c2ccc(OC)c(O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C15H14O11S2/c1-25-9-5-3-7(14(12(9)17)27(19,20)21)11(16)8-4-6-10(26-2)13(18)15(8)28(22,23)24/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24)
InChIKeyOTKUIMVBJDMTIT-UHFFFAOYSA-N
XLogP0.84
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(2-hydroxy-4-methoxybenzoyl)-6-methoxybenzenesulfonic acid
CID 23208531
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
2,6-dimethoxynaphthalene-1,5-disulfonic acid
CID 15186435
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
2-amino-3,6-dimethoxybenzenesulfonic acid
CID 19746586
potassium 2-hydroxy-3-methoxy-6-sulfobenzoate
CID 159562719
3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
CID 57046670
sodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfobenzoyl)-2-methoxybenzenesulfonic acid
CID 18798261
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
(2,3-dihydroxy-4-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 19910404
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid?
The IUPAC name of 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid (CID 21477999) is 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid is COc1ccc(C(=O)c2ccc(OC)c(O)c2S(=O)(=O)O)c(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid?
The InChIKey is OTKUIMVBJDMTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O11S2/c1-25-9-5-3-7(14(12(9)17)27(19,20)21)11(16)8-4-6-10(26-2)13(18)15(8)28(22,23)24/h3-6,17-18H,1-2H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid?
2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid has a molecular weight of 434.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 21477999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).