4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

C11H11ClO4S2 — CID 117170629

IUPAC4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCCS(=O)(=O)CC1=CS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C11H11ClO4S2/c1-2-17(13,14)6-8-7-18(15,16)10-5-3-4-9(12)11(8)10/h3-5,7H,2,6H2,1H3
InChIKeyCMIGFYRETSFGNX-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.90
Rot. Bonds3

About 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117170629) has the molecular formula C11H11ClO4S2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117170629
Molecular FormulaC11H11ClO4S2
Molecular Weight306.79 g/mol
Exact Mass305.98
IUPAC Name4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCCS(=O)(=O)CC1=CS(=O)(=O)c2cccc(Cl)c21
InChIInChI=1S/C11H11ClO4S2/c1-2-17(13,14)6-8-7-18(15,16)10-5-3-4-9(12)11(8)10/h3-5,7H,2,6H2,1H3
InChIKeyCMIGFYRETSFGNX-UHFFFAOYSA-N
XLogP1.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (CID 117170629) is 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is CCS(=O)(=O)CC1=CS(=O)(=O)c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is CMIGFYRETSFGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S2/c1-2-17(13,14)6-8-7-18(15,16)10-5-3-4-9(12)11(8)10/h3-5,7H,2,6H2,1H3.
What are the key properties of 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 306.79 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).