3,7-diacetylnaphthalene-1,5-disulfonic acid

C14H12O8S2 — CID 129149504

IUPAC3,7-diacetylnaphthalene-1,5-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2cc(C(C)=O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C14H12O8S2/c1-7(15)9-3-11-12(13(5-9)23(17,18)19)4-10(8(2)16)6-14(11)24(20,21)22/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyZUOHIDNFSDQPMG-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.74
Rot. Bonds4

About 3,7-diacetylnaphthalene-1,5-disulfonic acid

3,7-diacetylnaphthalene-1,5-disulfonic acid (PubChem CID 129149504) has the molecular formula C14H12O8S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3,7-diacetylnaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3,7-diacetylnaphthalene-1,5-disulfonic acid
PubChem CID129149504
Molecular FormulaC14H12O8S2
Molecular Weight372.38 g/mol
Exact Mass372.00
IUPAC Name3,7-diacetylnaphthalene-1,5-disulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2cc(C(C)=O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C14H12O8S2/c1-7(15)9-3-11-12(13(5-9)23(17,18)19)4-10(8(2)16)6-14(11)24(20,21)22/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyZUOHIDNFSDQPMG-UHFFFAOYSA-N
XLogP1.74
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,7-diacetylnaphthalene-1,5-disulfonic acid?
The IUPAC name of 3,7-diacetylnaphthalene-1,5-disulfonic acid (CID 129149504) is 3,7-diacetylnaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3,7-diacetylnaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3,7-diacetylnaphthalene-1,5-disulfonic acid is CC(=O)c1cc(S(=O)(=O)O)c2cc(C(C)=O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3,7-diacetylnaphthalene-1,5-disulfonic acid?
The InChIKey is ZUOHIDNFSDQPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O8S2/c1-7(15)9-3-11-12(13(5-9)23(17,18)19)4-10(8(2)16)6-14(11)24(20,21)22/h3-6H,1-2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 3,7-diacetylnaphthalene-1,5-disulfonic acid?
3,7-diacetylnaphthalene-1,5-disulfonic acid has a molecular weight of 372.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diacetylnaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 129149504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).