oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate

C12H12Cl2O5S — CID 65374517

IUPACoxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
SMILESO=C(OC1CCOCC1)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2
InChIKeyJOJDGIJXRZGZTK-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.60
Rot. Bonds3

About oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate

oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate (PubChem CID 65374517) has the molecular formula C12H12Cl2O5S and a molecular weight of 339.20 g/mol. Its IUPAC name is oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Nameoxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
PubChem CID65374517
Molecular FormulaC12H12Cl2O5S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Nameoxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
SMILESO=C(OC1CCOCC1)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2
InChIKeyJOJDGIJXRZGZTK-UHFFFAOYSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate?
The IUPAC name of oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate (CID 65374517) is oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate?
The canonical SMILES for oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate is O=C(OC1CCOCC1)c1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate?
The InChIKey is JOJDGIJXRZGZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O5S/c13-11-2-1-9(20(14,16)17)7-10(11)12(15)19-8-3-5-18-6-4-8/h1-2,7-8H,3-6H2.
What are the key properties of oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate?
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate has a molecular weight of 339.20 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65374517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).