[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate

C30H21NO12S3 — CID 141000878

IUPAC[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate
SMILESO=C1CC=Cc2c1cccc2S(=O)(=O)ON(OS(=O)(=O)c1cccc2c1C=CCC2=O)OS(=O)(=O)c1cccc2c1C=CCC2=O
InChIInChI=1S/C30H21NO12S3/c32-25-13-1-10-22-19(25)7-4-16-28(22)44(35,36)41-31(42-45(37,38)29-17-5-8-20-23(29)11-2-14-26(20)33)43-46(39,40)30-18-6-9-21-24(30)12-3-15-27(21)34/h1-12,16-18H,13-15H2
InChIKeyFDZMEPFPESUXRT-UHFFFAOYSA-N
MW683.69 g/mol
LogP4.05
Rot. Bonds9

About [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate

[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate (PubChem CID 141000878) has the molecular formula C30H21NO12S3 and a molecular weight of 683.69 g/mol. Its IUPAC name is [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate.

Molecular Properties

Compound Name[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate
PubChem CID141000878
Molecular FormulaC30H21NO12S3
Molecular Weight683.69 g/mol
Exact Mass683.02
IUPAC Name[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate
SMILESO=C1CC=Cc2c1cccc2S(=O)(=O)ON(OS(=O)(=O)c1cccc2c1C=CCC2=O)OS(=O)(=O)c1cccc2c1C=CCC2=O
InChIInChI=1S/C30H21NO12S3/c32-25-13-1-10-22-19(25)7-4-16-28(22)44(35,36)41-31(42-45(37,38)29-17-5-8-20-23(29)11-2-14-26(20)33)43-46(39,40)30-18-6-9-21-24(30)12-3-15-27(21)34/h1-12,16-18H,13-15H2
InChIKeyFDZMEPFPESUXRT-UHFFFAOYSA-N
XLogP4.05
TPSA184.56 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate 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

methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
2H-naphthalen-1-one;hydrobromide
CID 21419388
(6-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199
2H-anthracene-1,9,10-trione
CID 53433123
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
2-imino-5-(methylidene-oxo-propan-2-yloxy-λ6-sulfanyl)naphthalen-1-one
CID 143564076
2H-benzo[c]phenanthridin-1-one
CID 69328361
[4-[2-[4-(6-imino-5-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl] 6-imino-5-oxonaphthalene-1-sulfonate
CID 145481831
3,4-dihydrocyclopenta[a]naphthalen-5-one
CID 22341653
biphenylene-1,5-disulfonic acid
CID 165163925
7H-quinolin-8-one;sulfuric acid
CID 70490490
CID 87729944
CID 87729944

Frequently Asked Questions

What is the IUPAC name of [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate?
The IUPAC name of [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate (CID 141000878) is [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate.
What is the SMILES notation for [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate?
The canonical SMILES for [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate is O=C1CC=Cc2c1cccc2S(=O)(=O)ON(OS(=O)(=O)c1cccc2c1C=CCC2=O)OS(=O)(=O)c1cccc2c1C=CCC2=O.
What is the InChIKey of [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate?
The InChIKey is FDZMEPFPESUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO12S3/c32-25-13-1-10-22-19(25)7-4-16-28(22)44(35,36)41-31(42-45(37,38)29-17-5-8-20-23(29)11-2-14-26(20)33)43-46(39,40)30-18-6-9-21-24(30)12-3-15-27(21)34/h1-12,16-18H,13-15H2.
What are the key properties of [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate?
[bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate has a molecular weight of 683.69 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[(5-oxo-6H-naphthalen-1-yl)sulfonyloxy]amino] 5-oxo-6H-naphthalene-1-sulfonate is sourced from PubChem (CID 141000878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).