dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate

C30H30O10S3 — CID 10818184

IUPACdimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate
SMILESC=C(C1(S(=O)(=O)c2ccccc2)CC(S(=O)(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O10S3/c1-22(41(33,34)23-13-7-4-8-14-23)30(43(37,38)25-17-11-6-12-18-25)20-26(42(35,36)24-15-9-5-10-16-24)19-29(21-30,27(31)39-2)28(32)40-3/h4-18,26H,1,19-21H2,2-3H3
InChIKeyYXBIJGOBGKTMPG-UHFFFAOYSA-N
MW646.76 g/mol
LogP3.55
Rot. Bonds9

About dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate

dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate (PubChem CID 10818184) has the molecular formula C30H30O10S3 and a molecular weight of 646.76 g/mol. Its IUPAC name is dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate
PubChem CID10818184
Molecular FormulaC30H30O10S3
Molecular Weight646.76 g/mol
Exact Mass646.10
IUPAC Namedimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate
SMILESC=C(C1(S(=O)(=O)c2ccccc2)CC(S(=O)(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H30O10S3/c1-22(41(33,34)23-13-7-4-8-14-23)30(43(37,38)25-17-11-6-12-18-25)20-26(42(35,36)24-15-9-5-10-16-24)19-29(21-30,27(31)39-2)28(32)40-3/h4-18,26H,1,19-21H2,2-3H3
InChIKeyYXBIJGOBGKTMPG-UHFFFAOYSA-N
XLogP3.55
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
CID 59868052
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
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CID 118199289
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
5-(benzenesulfonyl)-5-[1-(benzenesulfonyl)ethenyl]-3,4-dihydropyrazole
CID 11036184
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
CID 53381246
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate (CID 10818184) is dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate is C=C(C1(S(=O)(=O)c2ccccc2)CC(S(=O)(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate?
The InChIKey is YXBIJGOBGKTMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O10S3/c1-22(41(33,34)23-13-7-4-8-14-23)30(43(37,38)25-17-11-6-12-18-25)20-26(42(35,36)24-15-9-5-10-16-24)19-29(21-30,27(31)39-2)28(32)40-3/h4-18,26H,1,19-21H2,2-3H3.
What are the key properties of dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate?
dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate has a molecular weight of 646.76 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-bis(benzenesulfonyl)-3-[1-(benzenesulfonyl)ethenyl]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 10818184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).