dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate

C22H29ClO6S — CID 142736954

IUPACdibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC(Cl)=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC
InChIInChI=1S/C22H29ClO6S/c1-3-5-12-28-21(24)17-14-19(23)20(15-18(17)22(25)29-13-6-4-2)30(26,27)16-10-8-7-9-11-16/h7-11,17-18H,3-6,12-15H2,1-2H3
InChIKeyABGFCMDRLDUQRL-UHFFFAOYSA-N
MW456.99 g/mol
LogP4.62
Rot. Bonds10

About dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate

dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate (PubChem CID 142736954) has the molecular formula C22H29ClO6S and a molecular weight of 456.99 g/mol. Its IUPAC name is dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate
PubChem CID142736954
Molecular FormulaC22H29ClO6S
Molecular Weight456.99 g/mol
Exact Mass456.14
IUPAC Namedibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC(Cl)=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC
InChIInChI=1S/C22H29ClO6S/c1-3-5-12-28-21(24)17-14-19(23)20(15-18(17)22(25)29-13-6-4-2)30(26,27)16-10-8-7-9-11-16/h7-11,17-18H,3-6,12-15H2,1-2H3
InChIKeyABGFCMDRLDUQRL-UHFFFAOYSA-N
XLogP4.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-chlorophenyl)sulfonyl]tetrahydro-2H-pyran-4-carboxylate
CID 5341697
Ethyl 1-(benzenesulfonyl)-2-ethenylcyclopropane-1-carboxylate
CID 10039308
dimethyl (1R,2R)-4-(4-methylphenyl)sulfonylcyclohex-4-ene-1,2-dicarboxylate
CID 12457105
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]-7-chloroheptanoate
CID 53304616
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
ethyl 1-(benzenesulfonyl)-2-[(1E)-buta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872793
ethyl 1-(benzenesulfonyl)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872794
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
azanylidyneoxidanium;carbon monoxide;manganese;methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134887011

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate (CID 142736954) is dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)C1CC(Cl)=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC.
What is the InChIKey of dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ABGFCMDRLDUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO6S/c1-3-5-12-28-21(24)17-14-19(23)20(15-18(17)22(25)29-13-6-4-2)30(26,27)16-10-8-7-9-11-16/h7-11,17-18H,3-6,12-15H2,1-2H3.
What are the key properties of dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate?
dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 456.99 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-(benzenesulfonyl)-5-chlorocyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 142736954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).