2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone

C20H22N2O4S — CID 74053013

IUPAC2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-2-3-4-8-15-26-17-11-13-18(14-12-17)27(24,25)20(22-21)19(23)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyHQAJOUJYDQRBEO-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.93
Rot. Bonds9

About 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone

2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone (PubChem CID 74053013) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
PubChem CID74053013
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-2-3-4-8-15-26-17-11-13-18(14-12-17)27(24,25)20(22-21)19(23)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3
InChIKeyHQAJOUJYDQRBEO-UHFFFAOYSA-N
XLogP3.93
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.93
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-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 74053017
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
azane;pentoxybenzene;sulfuric acid
CID 173020031
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
CID 54486277
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063

Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone?
The IUPAC name of 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone (CID 74053013) is 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone?
The canonical SMILES for 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone is CCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone?
The InChIKey is HQAJOUJYDQRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-3-4-8-15-26-17-11-13-18(14-12-17)27(24,25)20(22-21)19(23)16-9-6-5-7-10-16/h5-7,9-14H,2-4,8,15H2,1H3.
What are the key properties of 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone?
2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone has a molecular weight of 386.47 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone is sourced from PubChem (CID 74053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).