dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate

C17H20O6S — CID 11163987

IUPACdimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C17H20O6S/c1-12-14(24(20,21)13-8-5-4-6-9-13)10-7-11-17(12,15(18)22-2)16(19)23-3/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyGEMCMIZFOBTNCH-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.25
Rot. Bonds4

About dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate

dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate (PubChem CID 11163987) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate
PubChem CID11163987
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Namedimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C17H20O6S/c1-12-14(24(20,21)13-8-5-4-6-9-13)10-7-11-17(12,15(18)22-2)16(19)23-3/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyGEMCMIZFOBTNCH-UHFFFAOYSA-N
XLogP2.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11190815
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate (CID 11163987) is dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC(S(=O)(=O)c2ccccc2)=C1C.
What is the InChIKey of dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate?
The InChIKey is GEMCMIZFOBTNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S/c1-12-14(24(20,21)13-8-5-4-6-9-13)10-7-11-17(12,15(18)22-2)16(19)23-3/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate?
dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzenesulfonyl)-2-methylcyclohex-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 11163987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).