(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide

C16H17NO4S2 — CID 54752481

IUPAC(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[S@]2=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-13-7-9-16(10-8-13)23(19,20)17-15(12-21-22(17)18)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22+/m0/s1
InChIKeyVKLFRIFLTURBKX-OYHNWAKOSA-N
MW351.45 g/mol
LogP2.21
Rot. Bonds4

About (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide

(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide (PubChem CID 54752481) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
PubChem CID54752481
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[S@]2=O)cc1
InChIInChI=1S/C16H17NO4S2/c1-13-7-9-16(10-8-13)23(19,20)17-15(12-21-22(17)18)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22+/m0/s1
InChIKeyVKLFRIFLTURBKX-OYHNWAKOSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The IUPAC name of (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide (CID 54752481) is (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide.
What is the SMILES notation for (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The canonical SMILES for (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[S@]2=O)cc1.
What is the InChIKey of (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The InChIKey is VKLFRIFLTURBKX-OYHNWAKOSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-13-7-9-16(10-8-13)23(19,20)17-15(12-21-22(17)18)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-,22+/m0/s1.
What are the key properties of (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
(2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide has a molecular weight of 351.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide is sourced from PubChem (CID 54752481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).