3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran

C17H16Cl2O3S — CID 162415184

IUPAC3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Oc2c(Cl)cc(Cl)cc2C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16Cl2O3S/c1-17(2)14(10-23(20,21)12-6-4-3-5-7-12)13-8-11(18)9-15(19)16(13)22-17/h3-9,14H,10H2,1-2H3
InChIKeyQKAYHXAYYFIYHA-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.72
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran

3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran (PubChem CID 162415184) has the molecular formula C17H16Cl2O3S and a molecular weight of 371.29 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran
PubChem CID162415184
Molecular FormulaC17H16Cl2O3S
Molecular Weight371.29 g/mol
Exact Mass370.02
IUPAC Name3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Oc2c(Cl)cc(Cl)cc2C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16Cl2O3S/c1-17(2)14(10-23(20,21)12-6-4-3-5-7-12)13-8-11(18)9-15(19)16(13)22-17/h3-9,14H,10H2,1-2H3
InChIKeyQKAYHXAYYFIYHA-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran (CID 162415184) is 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran is CC1(C)Oc2c(Cl)cc(Cl)cc2C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is QKAYHXAYYFIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O3S/c1-17(2)14(10-23(20,21)12-6-4-3-5-7-12)13-8-11(18)9-15(19)16(13)22-17/h3-9,14H,10H2,1-2H3.
What are the key properties of 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran?
3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 371.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5,7-dichloro-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 162415184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).