5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene

C13H13F3N2O4S2 — CID 140726094

IUPAC5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC(C(F)(F)F)=CC1=S(=O)=O
InChIInChI=1S/C13H13F3N2O4S2/c14-13(15,16)9-5-6-11(10(7-9)23(19)20)24(21,22)12(18-17)8-3-1-2-4-8/h5-8,11H,1-4H2
InChIKeyHSJKCVRVMMQTTQ-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.70
Rot. Bonds2

About 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene

5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 140726094) has the molecular formula C13H13F3N2O4S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID140726094
Molecular FormulaC13H13F3N2O4S2
Molecular Weight382.39 g/mol
Exact Mass382.03
IUPAC Name5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC(C(F)(F)F)=CC1=S(=O)=O
InChIInChI=1S/C13H13F3N2O4S2/c14-13(15,16)9-5-6-11(10(7-9)23(19)20)24(21,22)12(18-17)8-3-1-2-4-8/h5-8,11H,1-4H2
InChIKeyHSJKCVRVMMQTTQ-UHFFFAOYSA-N
XLogP1.70
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.70
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
1-[cyclohexyl(diazo)methyl]sulfonyl-5-sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 140726126
3-[cyclohexyl(diazo)methyl]sulfonyl-1,2,6-triethyl-5-sulfonylcyclohexa-1,3-diene
CID 140726095
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
4-tert-butyl-2-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-1-methylbenzene
CID 21056284
6-cyclohexyl-4-(trifluoromethyl)pyran-2-one
CID 58066423
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
[diazo(ethylsulfonyl)methyl]sulfonylcyclopentane
CID 151990241
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 140726094) is 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene is [N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC(C(F)(F)F)=CC1=S(=O)=O.
What is the InChIKey of 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HSJKCVRVMMQTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S2/c14-13(15,16)9-5-6-11(10(7-9)23(19)20)24(21,22)12(18-17)8-3-1-2-4-8/h5-8,11H,1-4H2.
What are the key properties of 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 382.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopentyl(diazo)methyl]sulfonyl-6-sulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 140726094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).