1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one

C20H30N2O5S — CID 90703852

IUPAC1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1OCCCC
InChIInChI=1S/C20H30N2O5S/c1-6-8-12-26-16-11-10-15(14-17(16)27-13-9-7-2)28(24,25)19(22-21)18(23)20(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyZBVSLOKDWCDDRW-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.06
Rot. Bonds10

About 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one

1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 90703852) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID90703852
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1OCCCC
InChIInChI=1S/C20H30N2O5S/c1-6-8-12-26-16-11-10-15(14-17(16)27-13-9-7-2)28(24,25)19(22-21)18(23)20(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyZBVSLOKDWCDDRW-UHFFFAOYSA-N
XLogP4.06
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 74053017
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
CID 74053013
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
CID 101023199
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 90703852) is 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one is CCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1OCCCC.
What is the InChIKey of 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is ZBVSLOKDWCDDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-6-8-12-26-16-11-10-15(14-17(16)27-13-9-7-2)28(24,25)19(22-21)18(23)20(3,4)5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 410.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 90703852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).