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

C18H26N2O4S — CID 74053017

IUPAC1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4S/c1-5-6-7-8-13-24-14-9-11-15(12-10-14)25(22,23)17(20-19)16(21)18(2,3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyAKOUHHDNPJHCDU-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.66
Rot. Bonds8

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

1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 74053017) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID74053017
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4S/c1-5-6-7-8-13-24-14-9-11-15(12-10-14)25(22,23)17(20-19)16(21)18(2,3)4/h9-12H,5-8,13H2,1-4H3
InChIKeyAKOUHHDNPJHCDU-UHFFFAOYSA-N
XLogP3.66
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfonylpropan-2-one
CID 74053021
1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 90703852
2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
CID 74053013
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
sodium 4-undecoxybenzenesulfonate
CID 139816425
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 74053017) is 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one is CCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is AKOUHHDNPJHCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-5-6-7-8-13-24-14-9-11-15(12-10-14)25(22,23)17(20-19)16(21)18(2,3)4/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 366.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 74053017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).