1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene

C14H18N2O4S2 — CID 54466068

IUPAC1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H18N2O4S2/c1-11-7-5-6-10-13(11)22(19,20)14(16-15)21(17,18)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3
InChIKeyXEYFZOJHHWHVFX-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.10
Rot. Bonds2

About 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene

1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene (PubChem CID 54466068) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene.

Molecular Properties

Compound Name1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
PubChem CID54466068
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Name1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene
SMILESCc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H18N2O4S2/c1-11-7-5-6-10-13(11)22(19,20)14(16-15)21(17,18)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3
InChIKeyXEYFZOJHHWHVFX-UHFFFAOYSA-N
XLogP2.10
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene?
The IUPAC name of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene (CID 54466068) is 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene.
What is the SMILES notation for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene?
The canonical SMILES for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene is Cc1ccccc1S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C1CCCCC1.
What is the InChIKey of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene?
The InChIKey is XEYFZOJHHWHVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-11-7-5-6-10-13(11)22(19,20)14(16-15)21(17,18)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3.
What are the key properties of 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene?
1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene has a molecular weight of 342.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexylsulfonyl(diazo)methyl]sulfonyl-2-methylbenzene is sourced from PubChem (CID 54466068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).