(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane

C16H21IO4S2 — CID 10928767

IUPAC(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane
SMILESCS/C(=C\[C@H]1OC(C)(C)O[C@H]1CI)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21IO4S2/c1-11-5-7-12(8-6-11)23(18,19)15(22-4)9-13-14(10-17)21-16(2,3)20-13/h5-9,13-14H,10H2,1-4H3/b15-9+/t13-,14+/m1/s1
InChIKeyXNRHKUSTILXICF-PWCXKOHKSA-N
MW468.38 g/mol
LogP3.93
Rot. Bonds5

About (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane

(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane (PubChem CID 10928767) has the molecular formula C16H21IO4S2 and a molecular weight of 468.38 g/mol. Its IUPAC name is (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane
PubChem CID10928767
Molecular FormulaC16H21IO4S2
Molecular Weight468.38 g/mol
Exact Mass467.99
IUPAC Name(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane
SMILESCS/C(=C\[C@H]1OC(C)(C)O[C@H]1CI)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21IO4S2/c1-11-5-7-12(8-6-11)23(18,19)15(22-4)9-13-14(10-17)21-16(2,3)20-13/h5-9,13-14H,10H2,1-4H3/b15-9+/t13-,14+/m1/s1
InChIKeyXNRHKUSTILXICF-PWCXKOHKSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10969450
[(4R,5S)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11155202
[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13550243
2-[2-(4-Methylphenyl)sulfonyl-2-methylsulfanylethyl]-1,3-dioxolane
CID 13662191
(4Z)-4-[(4-methylphenyl)sulfonylmethylidene]-2,5-dipropyl-1,3-dioxolane
CID 134932828
[5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969910
Lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
CID 135051165
(3aR,6S,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10860447
[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 10884626
(3aR,7aR)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 11131214
[(4R,5S)-5-[(Z)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11155203
2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 11393236

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane (CID 10928767) is (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane is CS/C(=C\[C@H]1OC(C)(C)O[C@H]1CI)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane?
The InChIKey is XNRHKUSTILXICF-PWCXKOHKSA-N. The full InChI is InChI=1S/C16H21IO4S2/c1-11-5-7-12(8-6-11)23(18,19)15(22-4)9-13-14(10-17)21-16(2,3)20-13/h5-9,13-14H,10H2,1-4H3/b15-9+/t13-,14+/m1/s1.
What are the key properties of (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane?
(4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane has a molecular weight of 468.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolane is sourced from PubChem (CID 10928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).