1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene

C14H20O5S2 — CID 59491980

IUPAC1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene
SMILESCOOOSCS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H20O5S2/c1-17-18-19-20-11-21(15,16)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3
InChIKeyKOOPDGJFRWFMHB-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.62
Rot. Bonds7

About 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene

1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene (PubChem CID 59491980) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene
PubChem CID59491980
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene
SMILESCOOOSCS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H20O5S2/c1-17-18-19-20-11-21(15,16)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3
InChIKeyKOOPDGJFRWFMHB-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 67861960
CID 67861960
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
4-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
2-[(4-cyclohexylphenyl)sulfonylamino]oxyacetic acid
CID 60661371
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
4-cyclohexyl-N-diazobenzenesulfonamide
CID 43286634
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148
1-cyclohexyl-4-(methoxymethoxy)benzene
CID 143461597
N-(1-aminopropan-2-yl)-4-cyclohexyl-N-methylbenzenesulfonamide;hydrochloride
CID 119982347
N-(2-aminobutyl)-4-cyclohexylbenzenesulfonamide
CID 63731804

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene?
The IUPAC name of 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene (CID 59491980) is 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene.
What is the SMILES notation for 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene?
The canonical SMILES for 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene is COOOSCS(=O)(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene?
The InChIKey is KOOPDGJFRWFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S2/c1-17-18-19-20-11-21(15,16)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene?
1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene has a molecular weight of 332.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene is sourced from PubChem (CID 59491980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).