1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one

C15H20N2O4S — CID 74053021

IUPAC1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-3-4-5-6-11-21-13-7-9-14(10-8-13)22(19,20)15(17-16)12(2)18/h7-10H,3-6,11H2,1-2H3
InChIKeyDYEXPZZYFWLUOL-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.64
Rot. Bonds8

About 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one

1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one (PubChem CID 74053021) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one
PubChem CID74053021
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one
SMILESCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(C)=O)cc1
InChIInChI=1S/C15H20N2O4S/c1-3-4-5-6-11-21-13-7-9-14(10-8-13)22(19,20)15(17-16)12(2)18/h7-10H,3-6,11H2,1-2H3
InChIKeyDYEXPZZYFWLUOL-UHFFFAOYSA-N
XLogP2.64
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.64
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'}

Analyze 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 74053017
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
sodium 4-undecoxybenzenesulfonate
CID 139816425
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
4-hexoxybenzenecarbothioic S-acid
CID 54321336

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one (CID 74053021) is 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one is CCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])C(C)=O)cc1.
What is the InChIKey of 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one?
The InChIKey is DYEXPZZYFWLUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-3-4-5-6-11-21-13-7-9-14(10-8-13)22(19,20)15(17-16)12(2)18/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one?
1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one has a molecular weight of 324.40 g/mol, XLogP of 2.64, 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)sulfonylpropan-2-one is sourced from PubChem (CID 74053021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).