tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate

C20H24O10S — CID 10253537

IUPACtetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate
SMILESCOC(=O)C(C/C=C(/CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H24O10S/c1-27-17(21)15(18(22)28-2)11-10-14(12-16(19(23)29-3)20(24)30-4)31(25,26)13-8-6-5-7-9-13/h5-10,15-16H,11-12H2,1-4H3/b14-10-
InChIKeyWTSHOMCPKIXFTN-UVTDQMKNSA-N
MW456.47 g/mol
LogP1.05
Rot. Bonds10

About tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate

tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate (PubChem CID 10253537) has the molecular formula C20H24O10S and a molecular weight of 456.47 g/mol. Its IUPAC name is tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate
PubChem CID10253537
Molecular FormulaC20H24O10S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Nametetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate
SMILESCOC(=O)C(C/C=C(/CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H24O10S/c1-27-17(21)15(18(22)28-2)11-10-14(12-16(19(23)29-3)20(24)30-4)31(25,26)13-8-6-5-7-9-13/h5-10,15-16H,11-12H2,1-4H3/b14-10-
InChIKeyWTSHOMCPKIXFTN-UVTDQMKNSA-N
XLogP1.05
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Ethyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13816221
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Cyclopropanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 93518
Diethyl ethyl(phenylthio)malonate
CID 3016383

Frequently Asked Questions

What is the IUPAC name of tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate?
The IUPAC name of tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate (CID 10253537) is tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate?
The canonical SMILES for tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate is COC(=O)C(C/C=C(/CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate?
The InChIKey is WTSHOMCPKIXFTN-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H24O10S/c1-27-17(21)15(18(22)28-2)11-10-14(12-16(19(23)29-3)20(24)30-4)31(25,26)13-8-6-5-7-9-13/h5-10,15-16H,11-12H2,1-4H3/b14-10-.
What are the key properties of tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate?
tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate has a molecular weight of 456.47 g/mol, XLogP of 1.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (Z)-3-(benzenesulfonyl)hex-3-ene-1,1,6,6-tetracarboxylate is sourced from PubChem (CID 10253537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).