8-benzamidonaphthalene-1,3,5-trisulfonic acid

C17H13NO10S3 — CID 10099143

IUPAC8-benzamidonaphthalene-1,3,5-trisulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccccc1
InChIInChI=1S/C17H13NO10S3/c19-17(10-4-2-1-3-5-10)18-13-6-7-14(30(23,24)25)12-8-11(29(20,21)22)9-15(16(12)13)31(26,27)28/h1-9H,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyACPMMWPRKIPNRP-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.83
Rot. Bonds5

About 8-benzamidonaphthalene-1,3,5-trisulfonic acid

8-benzamidonaphthalene-1,3,5-trisulfonic acid (PubChem CID 10099143) has the molecular formula C17H13NO10S3 and a molecular weight of 487.49 g/mol. Its IUPAC name is 8-benzamidonaphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-benzamidonaphthalene-1,3,5-trisulfonic acid
PubChem CID10099143
Molecular FormulaC17H13NO10S3
Molecular Weight487.49 g/mol
Exact Mass486.97
IUPAC Name8-benzamidonaphthalene-1,3,5-trisulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccccc1
InChIInChI=1S/C17H13NO10S3/c19-17(10-4-2-1-3-5-10)18-13-6-7-14(30(23,24)25)12-8-11(29(20,21)22)9-15(16(12)13)31(26,27)28/h1-9H,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyACPMMWPRKIPNRP-UHFFFAOYSA-N
XLogP1.83
TPSA192.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 8-benzamidonaphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-benzamidonaphthalene-1,3,5-trisulfonic acid (CID 10099143) is 8-benzamidonaphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-benzamidonaphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-benzamidonaphthalene-1,3,5-trisulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccccc1.
What is the InChIKey of 8-benzamidonaphthalene-1,3,5-trisulfonic acid?
The InChIKey is ACPMMWPRKIPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO10S3/c19-17(10-4-2-1-3-5-10)18-13-6-7-14(30(23,24)25)12-8-11(29(20,21)22)9-15(16(12)13)31(26,27)28/h1-9H,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 8-benzamidonaphthalene-1,3,5-trisulfonic acid?
8-benzamidonaphthalene-1,3,5-trisulfonic acid has a molecular weight of 487.49 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzamidonaphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 10099143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).