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

C20H21IO4S2 — CID 102329862

IUPAC[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1CI
InChIInChI=1S/C20H21IO4S2/c1-2-16-13-20(14-17(16)15-21,26(22,23)18-9-5-3-6-10-18)27(24,25)19-11-7-4-8-12-19/h2-12,16-17H,1,13-15H2/t16-,17+/m1/s1
InChIKeyHXBPQOOGSXKODR-SJORKVTESA-N
MW516.42 g/mol
LogP4.28
Rot. Bonds6

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

[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene (PubChem CID 102329862) has the molecular formula C20H21IO4S2 and a molecular weight of 516.42 g/mol. Its IUPAC name is [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
PubChem CID102329862
Molecular FormulaC20H21IO4S2
Molecular Weight516.42 g/mol
Exact Mass515.99
IUPAC Name[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene
SMILESC=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1CI
InChIInChI=1S/C20H21IO4S2/c1-2-16-13-20(14-17(16)15-21,26(22,23)18-9-5-3-6-10-18)27(24,25)19-11-7-4-8-12-19/h2-12,16-17H,1,13-15H2/t16-,17+/m1/s1
InChIKeyHXBPQOOGSXKODR-SJORKVTESA-N
XLogP4.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.28
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 [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene?
The IUPAC name of [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene (CID 102329862) is [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene.
What is the SMILES notation for [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene?
The canonical SMILES for [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene is C=C[C@@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C[C@H]1CI.
What is the InChIKey of [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene?
The InChIKey is HXBPQOOGSXKODR-SJORKVTESA-N. The full InChI is InChI=1S/C20H21IO4S2/c1-2-16-13-20(14-17(16)15-21,26(22,23)18-9-5-3-6-10-18)27(24,25)19-11-7-4-8-12-19/h2-12,16-17H,1,13-15H2/t16-,17+/m1/s1.
What are the key properties of [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene?
[(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene has a molecular weight of 516.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(benzenesulfonyl)-3-ethenyl-4-(iodomethyl)cyclopentyl]sulfonylbenzene is sourced from PubChem (CID 102329862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).