6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid

C26H17ClN4O10S2 — CID 159472943

IUPAC6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Cl)C1=O
InChIInChI=1S/C13H8N2O5S.C10H5ClN2O3S.C3H4O2/c1-2-12(16)20-21(18,19)11-5-3-4-9-8(11)6-7-10(15-14)13(9)17;11-17(15,16)9-3-1-2-7-6(9)4-5-8(13-12)10(7)14;1-2-3(4)5/h2-7H,1H2;1-5H;2H,1H2,(H,4,5)
InChIKeyLWAIFSWPUQXKRY-UHFFFAOYSA-N
MW645.03 g/mol
LogP2.74
Rot. Bonds5

About 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid

6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid (PubChem CID 159472943) has the molecular formula C26H17ClN4O10S2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
PubChem CID159472943
Molecular FormulaC26H17ClN4O10S2
Molecular Weight645.03 g/mol
Exact Mass644.01
IUPAC Name6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Cl)C1=O
InChIInChI=1S/C13H8N2O5S.C10H5ClN2O3S.C3H4O2/c1-2-12(16)20-21(18,19)11-5-3-4-9-8(11)6-7-10(15-14)13(9)17;11-17(15,16)9-3-1-2-7-6(9)4-5-8(13-12)10(7)14;1-2-3(4)5/h2-7H,1H2;1-5H;2H,1H2,(H,4,5)
InChIKeyLWAIFSWPUQXKRY-UHFFFAOYSA-N
XLogP2.74
TPSA238.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.03
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-imino-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate
CID 163604199
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
CID 172719968
CID 172719968
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
[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-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
CID 170852716
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
[3-(benzenesulfonyl)-2-chlorophenyl] prop-2-enoate
CID 54096684
2-diazo-4-methylsulfonylnaphthalen-1-one;methyl 6-methyl-5-oxo-6H-naphthalene-1-sulfonate
CID 158448113
6-diazo-5,8-dioxonaphthalene-1-sulfonyl chloride
CID 15095648
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865

Frequently Asked Questions

What is the IUPAC name of 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid (CID 159472943) is 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Cl)C1=O.
What is the InChIKey of 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is LWAIFSWPUQXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5S.C10H5ClN2O3S.C3H4O2/c1-2-12(16)20-21(18,19)11-5-3-4-9-8(11)6-7-10(15-14)13(9)17;11-17(15,16)9-3-1-2-7-6(9)4-5-8(13-12)10(7)14;1-2-3(4)5/h2-7H,1H2;1-5H;2H,1H2,(H,4,5).
What are the key properties of 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid?
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 645.03 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 159472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).