(8-aminonaphthalen-1-yl) benzenesulfonate

C16H13NO3S — CID 160741097

IUPAC(8-aminonaphthalen-1-yl) benzenesulfonate
SMILESNc1cccc2cccc(OS(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C16H13NO3S/c17-14-10-4-6-12-7-5-11-15(16(12)14)20-21(18,19)13-8-2-1-3-9-13/h1-11H,17H2
InChIKeyRVPBABYXCZAEAU-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.19
Rot. Bonds3

About (8-aminonaphthalen-1-yl) benzenesulfonate

(8-aminonaphthalen-1-yl) benzenesulfonate (PubChem CID 160741097) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (8-aminonaphthalen-1-yl) benzenesulfonate.

Molecular Properties

Compound Name(8-aminonaphthalen-1-yl) benzenesulfonate
PubChem CID160741097
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(8-aminonaphthalen-1-yl) benzenesulfonate
SMILESNc1cccc2cccc(OS(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C16H13NO3S/c17-14-10-4-6-12-7-5-11-15(16(12)14)20-21(18,19)13-8-2-1-3-9-13/h1-11H,17H2
InChIKeyRVPBABYXCZAEAU-UHFFFAOYSA-N
XLogP3.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) benzenesulfonate
CID 21122233
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
[2-(2-phenylethoxy)phenyl] benzenesulfonate
CID 91312372
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
[2-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219717
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
CID 2749007
(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(2-propylphenyl) benzenesulfonate
CID 19966677
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179

Frequently Asked Questions

What is the IUPAC name of (8-aminonaphthalen-1-yl) benzenesulfonate?
The IUPAC name of (8-aminonaphthalen-1-yl) benzenesulfonate (CID 160741097) is (8-aminonaphthalen-1-yl) benzenesulfonate.
What is the SMILES notation for (8-aminonaphthalen-1-yl) benzenesulfonate?
The canonical SMILES for (8-aminonaphthalen-1-yl) benzenesulfonate is Nc1cccc2cccc(OS(=O)(=O)c3ccccc3)c12.
What is the InChIKey of (8-aminonaphthalen-1-yl) benzenesulfonate?
The InChIKey is RVPBABYXCZAEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c17-14-10-4-6-12-7-5-11-15(16(12)14)20-21(18,19)13-8-2-1-3-9-13/h1-11H,17H2.
What are the key properties of (8-aminonaphthalen-1-yl) benzenesulfonate?
(8-aminonaphthalen-1-yl) benzenesulfonate has a molecular weight of 299.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-aminonaphthalen-1-yl) benzenesulfonate is sourced from PubChem (CID 160741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).