1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene

C13H15ClN2O4S2 — CID 140726103

IUPAC1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1C=CC=C(Cl)C1=S(=O)=O
InChIInChI=1S/C13H15ClN2O4S2/c14-10-7-4-8-11(12(10)21(17)18)22(19,20)13(16-15)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2
InChIKeyJAGJOHGZRQUXPZ-UHFFFAOYSA-N
MW362.86 g/mol
LogP1.72
Rot. Bonds2

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

1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene (PubChem CID 140726103) has the molecular formula C13H15ClN2O4S2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
PubChem CID140726103
Molecular FormulaC13H15ClN2O4S2
Molecular Weight362.86 g/mol
Exact Mass362.02
IUPAC Name1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene
SMILES[N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1C=CC=C(Cl)C1=S(=O)=O
InChIInChI=1S/C13H15ClN2O4S2/c14-10-7-4-8-11(12(10)21(17)18)22(19,20)13(16-15)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2
InChIKeyJAGJOHGZRQUXPZ-UHFFFAOYSA-N
XLogP1.72
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene (CID 140726103) is 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene is [N-]=[N+]=C(C1CCCCC1)S(=O)(=O)C1C=CC=C(Cl)C1=S(=O)=O.
What is the InChIKey of 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is JAGJOHGZRQUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S2/c14-10-7-4-8-11(12(10)21(17)18)22(19,20)13(16-15)9-5-2-1-3-6-9/h4,7-9,11H,1-3,5-6H2.
What are the key properties of 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene?
1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 362.86 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[cyclohexyl(diazo)methyl]sulfonyl-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 140726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).