6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one

C51H38N10O15S5 — CID 159433827

IUPAC6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one
SMILESCS(=O)(=O)C1=CC(=O)C(=[N+]=[N-])c2ccccc21.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)C=C1.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21.CS(=O)(=O)c1cccc2c1C=CC(=O)C2=[N+]=[N-].CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/4C11H8N2O3S.C7H6N2O3S/c1-17(15,16)10-4-2-3-8-7(10)5-6-9(14)11(8)13-12;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;1-17(15,16)10-6-9(14)11(13-12)8-5-3-2-4-7(8)10;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10;1-13(11,12)5-2-3-7(10)6(4-5)9-8/h4*2-6H,1H3;2-4H,1H3
InChIKeyLRHWXTQPGWHHFV-UHFFFAOYSA-N
MW1191.25 g/mol
LogP3.01
Rot. Bonds5

About 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one

6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one (PubChem CID 159433827) has the molecular formula C51H38N10O15S5 and a molecular weight of 1191.25 g/mol. Its IUPAC name is 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one.

Molecular Properties

Compound Name6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one
PubChem CID159433827
Molecular FormulaC51H38N10O15S5
Molecular Weight1191.25 g/mol
Exact Mass1190.11
IUPAC Name6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one
SMILESCS(=O)(=O)C1=CC(=O)C(=[N+]=[N-])c2ccccc21.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)C=C1.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21.CS(=O)(=O)c1cccc2c1C=CC(=O)C2=[N+]=[N-].CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O
InChIInChI=1S/4C11H8N2O3S.C7H6N2O3S/c1-17(15,16)10-4-2-3-8-7(10)5-6-9(14)11(8)13-12;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;1-17(15,16)10-6-9(14)11(13-12)8-5-3-2-4-7(8)10;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10;1-13(11,12)5-2-3-7(10)6(4-5)9-8/h4*2-6H,1H3;2-4H,1H3
InChIKeyLRHWXTQPGWHHFV-UHFFFAOYSA-N
XLogP3.01
TPSA438.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one with MolForge

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Related Compounds

2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
CID 158448113
5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
CID 165340088
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
CID 170852716
ethane;2-imino-4-methylsulfonylnaphthalen-1-one
CID 144598380
2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one
CID 149190721
3,4-dioxonaphthalene-1-sulfonate;rubidium(1+)
CID 139842307
4-hydroxynaphthalene-1,2-dione;5-hydroxynaphthalene-1,2-dione
CID 160751652
2-methylsulfonylcyclohexa-2,5-diene-1,4-dione
CID 19077033
naphthalene-1,4-dione diazide
CID 21225906

Frequently Asked Questions

What is the IUPAC name of 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one?
The IUPAC name of 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one (CID 159433827) is 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one.
What is the SMILES notation for 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one?
The canonical SMILES for 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one is CS(=O)(=O)C1=CC(=O)C(=[N+]=[N-])c2ccccc21.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)C=C1.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21.CS(=O)(=O)c1cccc2c1C=CC(=O)C2=[N+]=[N-].CS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.
What is the InChIKey of 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one?
The InChIKey is LRHWXTQPGWHHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H8N2O3S.C7H6N2O3S/c1-17(15,16)10-4-2-3-8-7(10)5-6-9(14)11(8)13-12;1-17(15,16)10-4-2-3-8-7(10)5-6-9(13-12)11(8)14;1-17(15,16)10-6-9(14)11(13-12)8-5-3-2-4-7(8)10;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10;1-13(11,12)5-2-3-7(10)6(4-5)9-8/h4*2-6H,1H3;2-4H,1H3.
What are the key properties of 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one?
6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one has a molecular weight of 1191.25 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one is sourced from PubChem (CID 159433827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).