3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid

C15H14O10S2 — CID 154002807

IUPAC3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
SMILESCOc1c(O)c(C(=O)c2ccccc2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC
InChIInChI=1S/C15H14O10S2/c1-24-12-11(17)9(10(16)8-6-4-3-5-7-8)14(26(18,19)20)15(13(12)25-2)27(21,22)23/h3-7,17H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyRPXYSYWADDYGJM-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.13
Rot. Bonds6

About 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid

3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid (PubChem CID 154002807) has the molecular formula C15H14O10S2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
PubChem CID154002807
Molecular FormulaC15H14O10S2
Molecular Weight418.40 g/mol
Exact Mass418.00
IUPAC Name3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
SMILESCOc1c(O)c(C(=O)c2ccccc2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC
InChIInChI=1S/C15H14O10S2/c1-24-12-11(17)9(10(16)8-6-4-3-5-7-8)14(26(18,19)20)15(13(12)25-2)27(21,22)23/h3-7,17H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyRPXYSYWADDYGJM-UHFFFAOYSA-N
XLogP1.13
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The IUPAC name of 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid (CID 154002807) is 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The canonical SMILES for 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid is COc1c(O)c(C(=O)c2ccccc2)c(S(=O)(=O)O)c(S(=O)(=O)O)c1OC.
What is the InChIKey of 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
The InChIKey is RPXYSYWADDYGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O10S2/c1-24-12-11(17)9(10(16)8-6-4-3-5-7-8)14(26(18,19)20)15(13(12)25-2)27(21,22)23/h3-7,17H,1-2H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid?
3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid has a molecular weight of 418.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid is sourced from PubChem (CID 154002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).