methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate

C14H17ClO4S2 — CID 54543062

IUPACmethyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClO4S2/c1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h4-5,8-10,12H,2-3,6-7H2,1H3
InChIKeyZEPJVBZCTPCNLC-UHFFFAOYSA-N
MW348.87 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate

methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate (PubChem CID 54543062) has the molecular formula C14H17ClO4S2 and a molecular weight of 348.87 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate
PubChem CID54543062
Molecular FormulaC14H17ClO4S2
Molecular Weight348.87 g/mol
Exact Mass348.03
IUPAC Namemethyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClO4S2/c1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h4-5,8-10,12H,2-3,6-7H2,1H3
InChIKeyZEPJVBZCTPCNLC-UHFFFAOYSA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 95118069
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate (CID 54543062) is methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate is COC(=O)C1CCC(SS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate?
The InChIKey is ZEPJVBZCTPCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4S2/c1-19-14(16)10-2-6-12(7-3-10)20-21(17,18)13-8-4-11(15)5-9-13/h4-5,8-10,12H,2-3,6-7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate?
methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate has a molecular weight of 348.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfonylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 54543062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).