(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane

C19H20O5S2 — CID 10763101

IUPAC(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2O[C@]2(Sc2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H20O5S2/c1-18(2)22-13-16(23-18)17-19(24-17,25-14-9-5-3-6-10-14)26(20,21)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyMDUQPZFYPOESAT-ZHALLVOQSA-N
MW392.50 g/mol
LogP3.46
Rot. Bonds5

About (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10763101) has the molecular formula C19H20O5S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10763101
Molecular FormulaC19H20O5S2
Molecular Weight392.50 g/mol
Exact Mass392.08
IUPAC Name(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H]([C@H]2O[C@]2(Sc2ccccc2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C19H20O5S2/c1-18(2)22-13-16(23-18)17-19(24-17,25-14-9-5-3-6-10-14)26(20,21)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyMDUQPZFYPOESAT-ZHALLVOQSA-N
XLogP3.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 10763101) is (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H]([C@H]2O[C@]2(Sc2ccccc2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is MDUQPZFYPOESAT-ZHALLVOQSA-N. The full InChI is InChI=1S/C19H20O5S2/c1-18(2)22-13-16(23-18)17-19(24-17,25-14-9-5-3-6-10-14)26(20,21)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3/t16-,17-,19-/m1/s1.
What are the key properties of (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 392.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R,3R)-3-(benzenesulfonyl)-3-phenylsulfanyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).