3-hydroxy-6-phenylbenzene-1,2-disulfonic acid

C12H10O7S2 — CID 21278689

IUPAC3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(-c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-10-7-6-9(8-4-2-1-3-5-8)11(20(14,15)16)12(10)21(17,18)19/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeyBLNXQXNMBAGIHY-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.55
Rot. Bonds3

About 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid

3-hydroxy-6-phenylbenzene-1,2-disulfonic acid (PubChem CID 21278689) has the molecular formula C12H10O7S2 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
PubChem CID21278689
Molecular FormulaC12H10O7S2
Molecular Weight330.34 g/mol
Exact Mass329.99
IUPAC Name3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(-c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C12H10O7S2/c13-10-7-6-9(8-4-2-1-3-5-8)11(20(14,15)16)12(10)21(17,18)19/h1-7,13H,(H,14,15,16)(H,17,18,19)
InChIKeyBLNXQXNMBAGIHY-UHFFFAOYSA-N
XLogP1.55
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.55
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 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid (CID 21278689) is 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid is O=S(=O)(O)c1c(O)ccc(-c2ccccc2)c1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid?
The InChIKey is BLNXQXNMBAGIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7S2/c13-10-7-6-9(8-4-2-1-3-5-8)11(20(14,15)16)12(10)21(17,18)19/h1-7,13H,(H,14,15,16)(H,17,18,19).
What are the key properties of 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid?
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid has a molecular weight of 330.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-phenylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 21278689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).