[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate

C36H37O4PS — CID 72808901

IUPAC[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C36H37O4PS/c1-35(2)28-23-24-36(35,27-42(38,39)32-21-13-6-14-22-32)33(25-28)40-34(37)26-41(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-22,26,28,33H,23-25,27H2,1-2H3
InChIKeyPIXGIKVYOPXVRF-UHFFFAOYSA-N
MW596.73 g/mol
LogP5.99
Rot. Bonds8

About [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate

[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 72808901) has the molecular formula C36H37O4PS and a molecular weight of 596.73 g/mol. Its IUPAC name is [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Name[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID72808901
Molecular FormulaC36H37O4PS
Molecular Weight596.73 g/mol
Exact Mass596.22
IUPAC Name[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate
SMILESCC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C36H37O4PS/c1-35(2)28-23-24-36(35,27-42(38,39)32-21-13-6-14-22-32)33(25-28)40-34(37)26-41(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-22,26,28,33H,23-25,27H2,1-2H3
InChIKeyPIXGIKVYOPXVRF-UHFFFAOYSA-N
XLogP5.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(2,2-Dimethylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
CID 87402490
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-lambda5-phosphanylidene)acetate
CID 12103243
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
CID 102212824
(+)-(1s)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838116
(-)-(1r)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838156
Wlzrbefzcipamq-hdybbpplsa-
CID 21669577
Wlzrbefzcipamq-vzrnggfcsa-
CID 21669578
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 11181588
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 4-phenylbuta-2,3-dienoate
CID 11189795
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-methylhexa-2,3-dienoate
CID 11211810
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5,5-dimethylhexa-2,3-dienoate
CID 11247053

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate (CID 72808901) is [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate is CC1(C)C2CCC1(CS(=O)(=O)c1ccccc1)C(OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is PIXGIKVYOPXVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37O4PS/c1-35(2)28-23-24-36(35,27-42(38,39)32-21-13-6-14-22-32)33(25-28)40-34(37)26-41(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-22,26,28,33H,23-25,27H2,1-2H3.
What are the key properties of [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate?
[1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 596.73 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 72808901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).