5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene

C12H13FN2O4S2 — CID 140726125

IUPAC5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC=C(F)C1=S(=O)=O
InChIInChI=1S/C12H13FN2O4S2/c13-9-6-3-7-10(11(9)20(16)17)21(18,19)12(15-14)8-4-1-2-5-8/h3,6-8,10H,1-2,4-5H2
InChIKeyJXGWEFXNIHIKQG-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.06
Rot. Bonds2

About 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene

5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene (PubChem CID 140726125) has the molecular formula C12H13FN2O4S2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene
PubChem CID140726125
Molecular FormulaC12H13FN2O4S2
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC=C(F)C1=S(=O)=O
InChIInChI=1S/C12H13FN2O4S2/c13-9-6-3-7-10(11(9)20(16)17)21(18,19)12(15-14)8-4-1-2-5-8/h3,6-8,10H,1-2,4-5H2
InChIKeyJXGWEFXNIHIKQG-UHFFFAOYSA-N
XLogP1.06
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.06
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

1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
CID 140726103
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-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
CID 54466068
1-cyclopentadec-7-en-1-ylethanone;1-cyclopentadec-8-en-1-ylethanone;2-diazocyclohexadec-8-en-1-one;16-diazocyclohexadec-8-en-1-one
CID 161178366
1-[3-cyclopentylprop-2-enylsulfonyl(diazo)methyl]sulfonyl-4-fluorobenzene
CID 174398063
1-(1-cyclohexylethenylsulfinyl)ethenylcyclohexane
CID 54365797
cyclohexyl-(5-hydroxycyclopenten-1-yl)methanone
CID 13113761
1H-azepin-2-yl cyclobutanecarboxylate
CID 174883055
[diazo(ethylsulfonyl)methyl]sulfonylcyclopentane
CID 151990241
1-cyclopentyl-2-(2-fluorophenyl)sulfinylethanone
CID 104756239
CID 88741399
CID 88741399

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene (CID 140726125) is 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene is [N-]=[N+]=C(C1CCCC1)S(=O)(=O)C1C=CC=C(F)C1=S(=O)=O.
What is the InChIKey of 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is JXGWEFXNIHIKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S2/c13-9-6-3-7-10(11(9)20(16)17)21(18,19)12(15-14)8-4-1-2-5-8/h3,6-8,10H,1-2,4-5H2.
What are the key properties of 5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene?
5-[cyclopentyl(diazo)methyl]sulfonyl-1-fluoro-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 332.38 g/mol, XLogP of 1.06, 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-1-fluoro-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 140726125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).