3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid

C12H10O8S2 — CID 20976839

IUPAC3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(-c2ccc(O)cc2)c1S(=O)(=O)O
InChIInChI=1S/C12H10O8S2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(22(18,19)20)11(9)21(15,16)17/h1-6,13-14H,(H,15,16,17)(H,18,19,20)
InChIKeyTXGWHTRUNDLURG-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.26
Rot. Bonds3

About 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid

3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid (PubChem CID 20976839) has the molecular formula C12H10O8S2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid
PubChem CID20976839
Molecular FormulaC12H10O8S2
Molecular Weight346.34 g/mol
Exact Mass345.98
IUPAC Name3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1c(O)ccc(-c2ccc(O)cc2)c1S(=O)(=O)O
InChIInChI=1S/C12H10O8S2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(22(18,19)20)11(9)21(15,16)17/h1-6,13-14H,(H,15,16,17)(H,18,19,20)
InChIKeyTXGWHTRUNDLURG-UHFFFAOYSA-N
XLogP1.26
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
5,6-bis(4-hydroxyphenyl)acenaphthylene-1,2-dione
CID 174915841
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
2-(4-hydroxyphenyl)benzene-1,4-diol
CID 15793198
2,6-bis(4-hydroxyphenyl)benzenesulfonate
CID 176583554
2-[4-(2,5-dihydroxyphenyl)phenyl]benzene-1,4-diol
CID 71015748
2,6-bis(4-chlorophenyl)benzenesulfonic acid
CID 174866893
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
CID 141403492
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid?
The IUPAC name of 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid (CID 20976839) is 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid.
What is the SMILES notation for 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid?
The canonical SMILES for 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid is O=S(=O)(O)c1c(O)ccc(-c2ccc(O)cc2)c1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid?
The InChIKey is TXGWHTRUNDLURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O8S2/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(22(18,19)20)11(9)21(15,16)17/h1-6,13-14H,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid?
3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid has a molecular weight of 346.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(4-hydroxyphenyl)benzene-1,2-disulfonic acid is sourced from PubChem (CID 20976839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).