1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene

C14H15F3N2O4S2 — CID 140726126

IUPAC1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1=CC=CC(=S(=O)=O)C1C(F)(F)F
InChIInChI=1S/C14H15F3N2O4S2/c15-14(16,17)12-10(24(20)21)7-4-8-11(12)25(22,23)13(19-18)9-5-2-1-3-6-9/h4,7-9,12H,1-3,5-6H2
InChIKeyZQJVAIVIYOXXTA-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.29
Rot. Bonds2

About 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene

1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 140726126) has the molecular formula C14H15F3N2O4S2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID140726126
Molecular FormulaC14H15F3N2O4S2
Molecular Weight396.41 g/mol
Exact Mass396.04
IUPAC Name1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1=CC=CC(=S(=O)=O)C1C(F)(F)F
InChIInChI=1S/C14H15F3N2O4S2/c15-14(16,17)12-10(24(20)21)7-4-8-11(12)25(22,23)13(19-18)9-5-2-1-3-6-9/h4,7-9,12H,1-3,5-6H2
InChIKeyZQJVAIVIYOXXTA-UHFFFAOYSA-N
XLogP2.29
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene
CID 140726125
3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene
CID 140726095
1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
CID 140726103
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
cyclohexyl(cyclopenta-2,4-dien-1-ylidene)methanol
CID 140977539
1-(2-bromocyclopenta-2,4-dien-1-ylidene)ethylcyclohexane
CID 151342530
4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
CID 21056284
N-(trifluoromethylsulfonyl)cyclooctanecarboxamide
CID 155170746
1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
CID 54466068
1-(1-cyclohexylethenylsulfinyl)ethenylcyclohexane
CID 54365797
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 140726126) is 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene is [N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1=CC=CC(=S(=O)=O)C1C(F)(F)F.
What is the InChIKey of 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZQJVAIVIYOXXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4S2/c15-14(16,17)12-10(24(20)21)7-4-8-11(12)25(22,23)13(19-18)9-5-2-1-3-6-9/h4,7-9,12H,1-3,5-6H2.
What are the key properties of 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 396.41 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 140726126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).