(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane

C24H26O4S2 — CID 102469207

IUPAC(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane
SMILESC=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@]12CCC(=C)C2
InChIInChI=1S/C24H26O4S2/c1-3-20-17-24(18-23(20)15-14-19(2)16-23,29(25,26)21-10-6-4-7-11-21)30(27,28)22-12-8-5-9-13-22/h3-13,20H,1-2,14-18H2/t20-,23+/m0/s1
InChIKeyKEMLMHKDBSTXFU-NZQKXSOJSA-N
MW442.60 g/mol
LogP4.95
Rot. Bonds5

About (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane

(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane (PubChem CID 102469207) has the molecular formula C24H26O4S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane.

Molecular Properties

Compound Name(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane
PubChem CID102469207
Molecular FormulaC24H26O4S2
Molecular Weight442.60 g/mol
Exact Mass442.13
IUPAC Name(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane
SMILESC=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@]12CCC(=C)C2
InChIInChI=1S/C24H26O4S2/c1-3-20-17-24(18-23(20)15-14-19(2)16-23,29(25,26)21-10-6-4-7-11-21)30(27,28)22-12-8-5-9-13-22/h3-13,20H,1-2,14-18H2/t20-,23+/m0/s1
InChIKeyKEMLMHKDBSTXFU-NZQKXSOJSA-N
XLogP4.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
CID 102329862
2-[4,4-bis(benzenesulfonyl)-2-methylidenecyclopentyl]acetaldehyde
CID 11729158
(1-ethenylcyclobutyl)sulfonylbenzene
CID 13446884
3,3-bis(benzenesulfonyl)-4-ethenyloxane
CID 10982074
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2R)-2-methyloxolan-2-yl]oxane
CID 101488453
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035040
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
CID 102329851

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane?
The IUPAC name of (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane (CID 102469207) is (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane.
What is the SMILES notation for (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane?
The canonical SMILES for (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane is C=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@]12CCC(=C)C2.
What is the InChIKey of (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane?
The InChIKey is KEMLMHKDBSTXFU-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H26O4S2/c1-3-20-17-24(18-23(20)15-14-19(2)16-23,29(25,26)21-10-6-4-7-11-21)30(27,28)22-12-8-5-9-13-22/h3-13,20H,1-2,14-18H2/t20-,23+/m0/s1.
What are the key properties of (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane?
(4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane has a molecular weight of 442.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-bis(benzenesulfonyl)-4-ethenyl-8-methylidenespiro[4.4]nonane is sourced from PubChem (CID 102469207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).