2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate

C23H20N2O7S2 — CID 158448113

IUPAC2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
SMILESCOS(=O)(=O)c1cccc2c1C=CC(C)C2=O.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21
InChIInChI=1S/C12H12O4S.C11H8N2O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)17(14,15)16-2;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h3-8H,1-2H3;2-6H,1H3
InChIKeyHDQGSRAPDXFSDE-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.81
Rot. Bonds3

About 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate

2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate (PubChem CID 158448113) has the molecular formula C23H20N2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate.

Molecular Properties

Compound Name2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
PubChem CID158448113
Molecular FormulaC23H20N2O7S2
Molecular Weight500.55 g/mol
Exact Mass500.07
IUPAC Name2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
SMILESCOS(=O)(=O)c1cccc2c1C=CC(C)C2=O.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21
InChIInChI=1S/C12H12O4S.C11H8N2O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)17(14,15)16-2;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h3-8H,1-2H3;2-6H,1H3
InChIKeyHDQGSRAPDXFSDE-UHFFFAOYSA-N
XLogP2.81
TPSA148.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
2-methyl-4-methylsulfonyl-2H-naphthalen-1-one
CID 72540039
2-methyl-2H-phenanthren-1-one
CID 154182792
5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
methyl 6-imino-5-oxonaphthalene-1-sulfonate
CID 130439649
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
CID 101039421
[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-diazo-5-methylsulfonylnaphthalen-1-one;methane
CID 161336417
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
ethane;2-imino-4-methylsulfonylnaphthalen-1-one
CID 144598380
3,4-dioxonaphthalene-1-sulfonate;rubidium(1+)
CID 139842307

Frequently Asked Questions

What is the IUPAC name of 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate?
The IUPAC name of 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate (CID 158448113) is 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate.
What is the SMILES notation for 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate?
The canonical SMILES for 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate is COS(=O)(=O)c1cccc2c1C=CC(C)C2=O.CS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2ccccc21.
What is the InChIKey of 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate?
The InChIKey is HDQGSRAPDXFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S.C11H8N2O3S/c1-8-6-7-9-10(12(8)13)4-3-5-11(9)17(14,15)16-2;1-17(15,16)10-6-9(13-12)11(14)8-5-3-2-4-7(8)10/h3-8H,1-2H3;2-6H,1H3.
What are the key properties of 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate?
2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate has a molecular weight of 500.55 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate is sourced from PubChem (CID 158448113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).