2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene

C16H15FN2O4S2 — CID 139772774

IUPAC2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H15FN2O4S2/c1-10-8-11(2)15(12(3)9-10)25(22,23)16(19-18)24(20,21)14-6-4-13(17)5-7-14/h4-9H,1-3H3
InChIKeyVSXGTTWOESGZNQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.58
Rot. Bonds2

About 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene

2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene (PubChem CID 139772774) has the molecular formula C16H15FN2O4S2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
PubChem CID139772774
Molecular FormulaC16H15FN2O4S2
Molecular Weight382.44 g/mol
Exact Mass382.05
IUPAC Name2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C16H15FN2O4S2/c1-10-8-11(2)15(12(3)9-10)25(22,23)16(19-18)24(20,21)14-6-4-13(17)5-7-14/h4-9H,1-3H3
InChIKeyVSXGTTWOESGZNQ-UHFFFAOYSA-N
XLogP2.58
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
Di-2,4-xylyl sulfone
CID 78859
2-(4-Fluorophenyl)sulfonyl-1,3,5-trimethylbenzene
CID 284323
Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2,4-Dimethyldiphenylsulfone
CID 521084
2-[(E)-1-fluoro-2-(4-methylsulfonylphenyl)ethenyl]sulfanyl-1,3-dimethylbenzene
CID 176422293
Mesityl 2-(trifluoromethyl)phenyl sulfone
CID 827972
1-[Diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene
CID 15055464
1-fluoro-2-methyl-4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]benzene
CID 18463567
1-[(E)-cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-(trifluoromethyl)benzene
CID 21938892
1-[(E)-cyclohexylsulfonyl(diazo)methyl]sulfonyl-4-(trifluoromethyl)benzene
CID 21938933
1-[Diazo(trifluoromethanesulfonyl)methanesulfonyl]-4-methylbenzene
CID 22677139

Frequently Asked Questions

What is the IUPAC name of 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene (CID 139772774) is 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene is Cc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
The InChIKey is VSXGTTWOESGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S2/c1-10-8-11(2)15(12(3)9-10)25(22,23)16(19-18)24(20,21)14-6-4-13(17)5-7-14/h4-9H,1-3H3.
What are the key properties of 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene?
2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene has a molecular weight of 382.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diazo-(4-fluorophenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 139772774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).