[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene

C21H23IO4S2 — CID 102329851

IUPAC[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
SMILESC=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]1CI
InChIInChI=1S/C21H23IO4S2/c1-3-17-14-21(16(2)20(17)15-22,27(23,24)18-10-6-4-7-11-18)28(25,26)19-12-8-5-9-13-19/h3-13,16-17,20H,1,14-15H2,2H3/t16-,17-,20-/m0/s1
InChIKeyPQWQAWIEXSKQCC-ZWOKBUDYSA-N
MW530.45 g/mol
LogP4.52
Rot. Bonds6

About [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene

[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene (PubChem CID 102329851) has the molecular formula C21H23IO4S2 and a molecular weight of 530.45 g/mol. Its IUPAC name is [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
PubChem CID102329851
Molecular FormulaC21H23IO4S2
Molecular Weight530.45 g/mol
Exact Mass530.01
IUPAC Name[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene
SMILESC=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]1CI
InChIInChI=1S/C21H23IO4S2/c1-3-17-14-21(16(2)20(17)15-22,27(23,24)18-10-6-4-7-11-18)28(25,26)19-12-8-5-9-13-19/h3-13,16-17,20H,1,14-15H2,2H3/t16-,17-,20-/m0/s1
InChIKeyPQWQAWIEXSKQCC-ZWOKBUDYSA-N
XLogP4.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene?
The IUPAC name of [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene (CID 102329851) is [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene.
What is the SMILES notation for [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene?
The canonical SMILES for [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene is C=C[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]1CI.
What is the InChIKey of [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene?
The InChIKey is PQWQAWIEXSKQCC-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H23IO4S2/c1-3-17-14-21(16(2)20(17)15-22,27(23,24)18-10-6-4-7-11-18)28(25,26)19-12-8-5-9-13-19/h3-13,16-17,20H,1,14-15H2,2H3/t16-,17-,20-/m0/s1.
What are the key properties of [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene?
[(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene has a molecular weight of 530.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-(benzenesulfonyl)-4-ethenyl-3-(iodomethyl)-2-methylcyclopentyl]sulfonylbenzene is sourced from PubChem (CID 102329851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).