6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one

C11H14Cl2O4S2 — CID 20758384

IUPAC6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C11H14Cl2O4S2/c1-8(14)6-9(17-2)7-11(12,13)19(15,16)10-4-3-5-18-10/h3-5,9H,6-7H2,1-2H3
InChIKeyLURKCRCNZVGPFO-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.04
Rot. Bonds7

About 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one

6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one (PubChem CID 20758384) has the molecular formula C11H14Cl2O4S2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one.

Molecular Properties

Compound Name6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one
PubChem CID20758384
Molecular FormulaC11H14Cl2O4S2
Molecular Weight345.27 g/mol
Exact Mass343.97
IUPAC Name6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one
SMILESCOC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1cccs1
InChIInChI=1S/C11H14Cl2O4S2/c1-8(14)6-9(17-2)7-11(12,13)19(15,16)10-4-3-5-18-10/h3-5,9H,6-7H2,1-2H3
InChIKeyLURKCRCNZVGPFO-UHFFFAOYSA-N
XLogP3.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one?
The IUPAC name of 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one (CID 20758384) is 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one.
What is the SMILES notation for 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one?
The canonical SMILES for 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one is COC(CC(C)=O)CC(Cl)(Cl)S(=O)(=O)c1cccs1.
What is the InChIKey of 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one?
The InChIKey is LURKCRCNZVGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O4S2/c1-8(14)6-9(17-2)7-11(12,13)19(15,16)10-4-3-5-18-10/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one?
6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one has a molecular weight of 345.27 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-4-methoxy-6-thiophen-2-ylsulfonylhexan-2-one is sourced from PubChem (CID 20758384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).