2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid

C12H11NO5S2 — CID 88668013

IUPAC2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid
SMILESNc1ccc2cccc(S(=O)(=O)C=CS(=O)(=O)O)c2c1
InChIInChI=1S/C12H11NO5S2/c13-10-5-4-9-2-1-3-12(11(9)8-10)19(14,15)6-7-20(16,17)18/h1-8H,13H2,(H,16,17,18)
InChIKeyHJBKTUIFTJBKEC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.55
Rot. Bonds3

About 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid

2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid (PubChem CID 88668013) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid.

Molecular Properties

Compound Name2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid
PubChem CID88668013
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid
SMILESNc1ccc2cccc(S(=O)(=O)C=CS(=O)(=O)O)c2c1
InChIInChI=1S/C12H11NO5S2/c13-10-5-4-9-2-1-3-12(11(9)8-10)19(14,15)6-7-20(16,17)18/h1-8H,13H2,(H,16,17,18)
InChIKeyHJBKTUIFTJBKEC-UHFFFAOYSA-N
XLogP1.55
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
CID 159105247
3-aminonaphthalene-2,7-disulfonic acid;6-aminonaphthalene-1-sulfonic acid;6-aminonaphthalene-2-sulfonic acid;7-aminonaphthalene-1-sulfonic acid;7-aminonaphthalene-2-sulfonic acid
CID 162118407
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
1,5-bis(7-aminonaphthalen-1-yl)pentan-3-one
CID 176830379
7-aminonaphthalene-1-thiol
CID 4713131
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
6-amino-N-(3-methylbut-2-enyl)naphthalene-1-sulfonamide
CID 106191063
naphthalene-1-sulfonic acid
CID 158712346
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid?
The IUPAC name of 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid (CID 88668013) is 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid.
What is the SMILES notation for 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid?
The canonical SMILES for 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid is Nc1ccc2cccc(S(=O)(=O)C=CS(=O)(=O)O)c2c1.
What is the InChIKey of 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid?
The InChIKey is HJBKTUIFTJBKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c13-10-5-4-9-2-1-3-12(11(9)8-10)19(14,15)6-7-20(16,17)18/h1-8H,13H2,(H,16,17,18).
What are the key properties of 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid?
2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid has a molecular weight of 313.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid is sourced from PubChem (CID 88668013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).