6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid

C14H13NO7S2 — CID 173340747

IUPAC6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid
SMILESC=Cc1c(C(C)=O)c(N)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C14H13NO7S2/c1-3-9-10-4-8(23(17,18)19)5-13(24(20,21)22)11(10)6-12(15)14(9)7(2)16/h3-6H,1,15H2,2H3,(H,17,18,19)(H,20,21,22)
InChIKeyXNGFDPFCTWRWOE-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.76
Rot. Bonds4

About 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid

6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid (PubChem CID 173340747) has the molecular formula C14H13NO7S2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid
PubChem CID173340747
Molecular FormulaC14H13NO7S2
Molecular Weight371.39 g/mol
Exact Mass371.01
IUPAC Name6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid
SMILESC=Cc1c(C(C)=O)c(N)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C14H13NO7S2/c1-3-9-10-4-8(23(17,18)19)5-13(24(20,21)22)11(10)6-12(15)14(9)7(2)16/h3-6H,1,15H2,2H3,(H,17,18,19)(H,20,21,22)
InChIKeyXNGFDPFCTWRWOE-UHFFFAOYSA-N
XLogP1.76
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid?
The IUPAC name of 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid (CID 173340747) is 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid is C=Cc1c(C(C)=O)c(N)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12.
What is the InChIKey of 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid?
The InChIKey is XNGFDPFCTWRWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S2/c1-3-9-10-4-8(23(17,18)19)5-13(24(20,21)22)11(10)6-12(15)14(9)7(2)16/h3-6H,1,15H2,2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid?
6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid has a molecular weight of 371.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-amino-5-ethenylnaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 173340747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).