5-benzyl-2-hydroxybenzene-1,3-disulfonic acid

C13H12O7S2 — CID 19033766

IUPAC5-benzyl-2-hydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cc2ccccc2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H12O7S2/c14-13-11(21(15,16)17)7-10(8-12(13)22(18,19)20)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17)(H,18,19,20)
InChIKeyKQZAOWYWEWKVEA-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.48
Rot. Bonds4

About 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid

5-benzyl-2-hydroxybenzene-1,3-disulfonic acid (PubChem CID 19033766) has the molecular formula C13H12O7S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-benzyl-2-hydroxybenzene-1,3-disulfonic acid
PubChem CID19033766
Molecular FormulaC13H12O7S2
Molecular Weight344.37 g/mol
Exact Mass344.00
IUPAC Name5-benzyl-2-hydroxybenzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cc(Cc2ccccc2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H12O7S2/c14-13-11(21(15,16)17)7-10(8-12(13)22(18,19)20)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17)(H,18,19,20)
InChIKeyKQZAOWYWEWKVEA-UHFFFAOYSA-N
XLogP1.48
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
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 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid?
The IUPAC name of 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid (CID 19033766) is 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid?
The canonical SMILES for 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid is O=S(=O)(O)c1cc(Cc2ccccc2)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid?
The InChIKey is KQZAOWYWEWKVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7S2/c14-13-11(21(15,16)17)7-10(8-12(13)22(18,19)20)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid?
5-benzyl-2-hydroxybenzene-1,3-disulfonic acid has a molecular weight of 344.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-hydroxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 19033766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).