dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate

C22H30O6S — CID 11517425

IUPACdibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC
InChIInChI=1S/C22H30O6S/c1-3-5-14-27-21(23)19-13-12-18(16-20(19)22(24)28-15-6-4-2)29(25,26)17-10-8-7-9-11-17/h7-12,19-20H,3-6,13-16H2,1-2H3
InChIKeyXPIPNTBWZRLIFX-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.06
Rot. Bonds10

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

dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 11517425) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID11517425
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Namedibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC
InChIInChI=1S/C22H30O6S/c1-3-5-14-27-21(23)19-13-12-18(16-20(19)22(24)28-15-6-4-2)29(25,26)17-10-8-7-9-11-17/h7-12,19-20H,3-6,13-16H2,1-2H3
InChIKeyXPIPNTBWZRLIFX-UHFFFAOYSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.06
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

4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
4-(Benzenesulfonyl)oxane-4-carboxylic acid
CID 43519389
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013129
trans-ethyl (1R,2S)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013130
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687

Frequently Asked Questions

What is the IUPAC name of dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate (CID 11517425) is dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)C1CC=C(S(=O)(=O)c2ccccc2)CC1C(=O)OCCCC.
What is the InChIKey of dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is XPIPNTBWZRLIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S/c1-3-5-14-27-21(23)19-13-12-18(16-20(19)22(24)28-15-6-4-2)29(25,26)17-10-8-7-9-11-17/h7-12,19-20H,3-6,13-16H2,1-2H3.
What are the key properties of dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate?
dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 422.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 4-(benzenesulfonyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 11517425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).