(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid

C13H12O5S — CID 151032897

IUPAC(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid
SMILESO=S(=O)(O)C(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C13H12O5S/c14-11-8-4-7-10(12(11)15)13(19(16,17)18)9-5-2-1-3-6-9/h1-8,13-15H,(H,16,17,18)
InChIKeyMALBTBNYFDHCCX-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.08
Rot. Bonds3

About (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid

(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid (PubChem CID 151032897) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid
PubChem CID151032897
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid
SMILESO=S(=O)(O)C(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C13H12O5S/c14-11-8-4-7-10(12(11)15)13(19(16,17)18)9-5-2-1-3-6-9/h1-8,13-15H,(H,16,17,18)
InChIKeyMALBTBNYFDHCCX-UHFFFAOYSA-N
XLogP2.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid?
The IUPAC name of (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid (CID 151032897) is (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid.
What is the SMILES notation for (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid?
The canonical SMILES for (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid is O=S(=O)(O)C(c1ccccc1)c1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid?
The InChIKey is MALBTBNYFDHCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-11-8-4-7-10(12(11)15)13(19(16,17)18)9-5-2-1-3-6-9/h1-8,13-15H,(H,16,17,18).
What are the key properties of (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid?
(2,3-dihydroxyphenyl)-phenylmethanesulfonic acid has a molecular weight of 280.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-phenylmethanesulfonic acid is sourced from PubChem (CID 151032897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).