2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid

C14H14O6S — CID 87285073

IUPAC2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1=CC=C(C(=O)c2ccccc2)C(O)(S(=O)(=O)O)C1
InChIInChI=1S/C14H14O6S/c1-20-11-7-8-12(14(16,9-11)21(17,18)19)13(15)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19)
InChIKeyGJDATYJXCYBWOX-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.31
Rot. Bonds4

About 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid

2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87285073) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87285073
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCOC1=CC=C(C(=O)c2ccccc2)C(O)(S(=O)(=O)O)C1
InChIInChI=1S/C14H14O6S/c1-20-11-7-8-12(14(16,9-11)21(17,18)19)13(15)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19)
InChIKeyGJDATYJXCYBWOX-UHFFFAOYSA-N
XLogP1.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid (CID 87285073) is 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid is COC1=CC=C(C(=O)c2ccccc2)C(O)(S(=O)(=O)O)C1.
What is the InChIKey of 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is GJDATYJXCYBWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-20-11-7-8-12(14(16,9-11)21(17,18)19)13(15)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3,(H,17,18,19).
What are the key properties of 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid?
2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 310.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-hydroxy-5-methoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87285073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).