5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid

C10H10O7S2 — CID 131853820

IUPAC5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid
SMILESO=C1CC(S(=O)(=O)O)Cc2c1cccc2S(=O)(=O)O
InChIInChI=1S/C10H10O7S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1-3,6H,4-5H2,(H,12,13,14)(H,15,16,17)
InChIKeyQIRAVOHGBUKWIT-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.32
Rot. Bonds2

About 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid

5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid (PubChem CID 131853820) has the molecular formula C10H10O7S2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid
PubChem CID131853820
Molecular FormulaC10H10O7S2
Molecular Weight306.32 g/mol
Exact Mass305.99
IUPAC Name5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid
SMILESO=C1CC(S(=O)(=O)O)Cc2c1cccc2S(=O)(=O)O
InChIInChI=1S/C10H10O7S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1-3,6H,4-5H2,(H,12,13,14)(H,15,16,17)
InChIKeyQIRAVOHGBUKWIT-UHFFFAOYSA-N
XLogP0.32
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.32
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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Related Compounds

biphenylene-1,5-disulfonic acid
CID 165163925
5,10-dioxo-6,9-dihydroanthracene-1,6-disulfonic acid
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CID 87729944
CID 87729944
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 22003034
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
dibenzothiophene-1,9-disulfonic acid
CID 90970475
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
9,10-dihydroacridine-1-sulfonic acid
CID 163637322

Frequently Asked Questions

What is the IUPAC name of 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid?
The IUPAC name of 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid (CID 131853820) is 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid?
The canonical SMILES for 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid is O=C1CC(S(=O)(=O)O)Cc2c1cccc2S(=O)(=O)O.
What is the InChIKey of 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid?
The InChIKey is QIRAVOHGBUKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S2/c11-9-5-6(18(12,13)14)4-8-7(9)2-1-3-10(8)19(15,16)17/h1-3,6H,4-5H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid?
5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid has a molecular weight of 306.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7,8-dihydro-6H-naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 131853820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).