(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane

C13H16Cl2O3S — CID 124607311

IUPAC(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane
SMILESC[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@H]1CCOC1
InChIInChI=1S/C13H16Cl2O3S/c1-9(11-2-3-12(14)13(15)6-11)19(16,17)8-10-4-5-18-7-10/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyRKCYTUMQORJKNP-ZJUUUORDSA-N
MW323.24 g/mol
LogP3.51
Rot. Bonds4

About (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane

(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane (PubChem CID 124607311) has the molecular formula C13H16Cl2O3S and a molecular weight of 323.24 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane
PubChem CID124607311
Molecular FormulaC13H16Cl2O3S
Molecular Weight323.24 g/mol
Exact Mass322.02
IUPAC Name(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane
SMILESC[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@H]1CCOC1
InChIInChI=1S/C13H16Cl2O3S/c1-9(11-2-3-12(14)13(15)6-11)19(16,17)8-10-4-5-18-7-10/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m1/s1
InChIKeyRKCYTUMQORJKNP-ZJUUUORDSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane?
The IUPAC name of (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane (CID 124607311) is (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane.
What is the SMILES notation for (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane?
The canonical SMILES for (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane is C[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@H]1CCOC1.
What is the InChIKey of (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane?
The InChIKey is RKCYTUMQORJKNP-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H16Cl2O3S/c1-9(11-2-3-12(14)13(15)6-11)19(16,17)8-10-4-5-18-7-10/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane?
(3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane has a molecular weight of 323.24 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]sulfonylmethyl]oxolane is sourced from PubChem (CID 124607311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).