3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane

C13H16Cl2O3S — CID 122142906

IUPAC3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane
SMILESCC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)CC1CCOC1
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
InChIKeyRKCYTUMQORJKNP-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.51
Rot. Bonds4

About 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane

3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane (PubChem CID 122142906) has the molecular formula C13H16Cl2O3S and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane
PubChem CID122142906
Molecular FormulaC13H16Cl2O3S
Molecular Weight323.24 g/mol
Exact Mass322.02
IUPAC Name3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane
SMILESCC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)CC1CCOC1
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
InChIKeyRKCYTUMQORJKNP-UHFFFAOYSA-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 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane (CID 122142906) is 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane is CC(c1ccc(Cl)c(Cl)c1)S(=O)(=O)CC1CCOC1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane?
The InChIKey is RKCYTUMQORJKNP-UHFFFAOYSA-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.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane?
3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]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 3-[1-(3,4-dichlorophenyl)ethylsulfonylmethyl]oxolane is sourced from PubChem (CID 122142906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).