(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one

C19H18O3S — CID 99959638

IUPAC(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one
SMILESO=C1[C@@H]2C[C@H]3/C(=C\S(=O)(=O)c4ccccc4)[C@H]4C[C@@H]1[C@H]1[C@@H]4[C@H]3[C@@H]12
InChIInChI=1S/C19H18O3S/c20-19-12-6-10-14(8-23(21,22)9-4-2-1-3-5-9)11-7-13(19)18-16(11)15(10)17(12)18/h1-5,8,10-13,15-18H,6-7H2/b14-8-/t10-,11+,12-,13-,15+,16+,17+,18+/m1/s1
InChIKeyZAPMCPUSTKKAOA-PXFBFGGRSA-N
MW326.42 g/mol
LogP2.69
Rot. Bonds2

About (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one

(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one (PubChem CID 99959638) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one.

Molecular Properties

Compound Name(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one
PubChem CID99959638
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one
SMILESO=C1[C@@H]2C[C@H]3/C(=C\S(=O)(=O)c4ccccc4)[C@H]4C[C@@H]1[C@H]1[C@@H]4[C@H]3[C@@H]12
InChIInChI=1S/C19H18O3S/c20-19-12-6-10-14(8-23(21,22)9-4-2-1-3-5-9)11-7-13(19)18-16(11)15(10)17(12)18/h1-5,8,10-13,15-18H,6-7H2/b14-8-/t10-,11+,12-,13-,15+,16+,17+,18+/m1/s1
InChIKeyZAPMCPUSTKKAOA-PXFBFGGRSA-N
XLogP2.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one with MolForge

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Related Compounds

4-(benzenesulfonylmethylidene)cyclohexa-2,5-dien-1-one
CID 131848252
(113C)ethenylsulfonylbenzene
CID 66995821
2-(benzenesulfonylmethylidene)-1,3-dihydrobenzimidazole
CID 70620284
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
2-chloroprop-1-enylsulfonylbenzene
CID 71326207
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(5E)-5-(benzenesulfonylmethylidene)-2H-1,2,4-triazine
CID 134891737
5-(benzenesulfonylmethylidene)-2H-1,2,4-triazine
CID 71416283
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
benzene;benzenesulfonyl chloride
CID 87647314
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
N-[(1R,2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]cyclopropyl]-1,1-diphenylmethanimine
CID 11153430

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one?
The IUPAC name of (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one (CID 99959638) is (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one.
What is the SMILES notation for (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one?
The canonical SMILES for (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one is O=C1[C@@H]2C[C@H]3/C(=C\S(=O)(=O)c4ccccc4)[C@H]4C[C@@H]1[C@H]1[C@@H]4[C@H]3[C@@H]12.
What is the InChIKey of (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one?
The InChIKey is ZAPMCPUSTKKAOA-PXFBFGGRSA-N. The full InChI is InChI=1S/C19H18O3S/c20-19-12-6-10-14(8-23(21,22)9-4-2-1-3-5-9)11-7-13(19)18-16(11)15(10)17(12)18/h1-5,8,10-13,15-18H,6-7H2/b14-8-/t10-,11+,12-,13-,15+,16+,17+,18+/m1/s1.
What are the key properties of (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one?
(1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one has a molecular weight of 326.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,7R,8S,9S,10S,11S)-6-(benzenesulfonylmethylidene)pentacyclo[5.4.1.03,10.05,9.08,11]dodecan-2-one is sourced from PubChem (CID 99959638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).