2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol

C11H12O5S2 — CID 117176143

IUPAC2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCCS(=O)(=O)CC1=Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C11H12O5S2/c1-2-17(13,14)7-10-6-8-5-9(12)3-4-11(8)18(10,15)16/h3-6,12H,2,7H2,1H3
InChIKeyYIEMCTQSTVYUDU-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.96
Rot. Bonds3

About 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol

2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol (PubChem CID 117176143) has the molecular formula C11H12O5S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
PubChem CID117176143
Molecular FormulaC11H12O5S2
Molecular Weight288.35 g/mol
Exact Mass288.01
IUPAC Name2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCCS(=O)(=O)CC1=Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C11H12O5S2/c1-2-17(13,14)7-10-6-8-5-9(12)3-4-11(8)18(10,15)16/h3-6,12H,2,7H2,1H3
InChIKeyYIEMCTQSTVYUDU-UHFFFAOYSA-N
XLogP0.96
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 19577
3-Methyl-4-(methylthio)phenol
CID 18391
Fenthion sulfone
CID 19578
Mesurol phenol sulfone
CID 203615
Phenol, 3,5-dimethyl-4-(methylsulfinyl)-
CID 3029900
Fenoxon sulfone
CID 26449
3-Methyl-4-(methylsulfonyl)phenol
CID 167048
3-Methyl-4-(methylsulfinyl)phenol
CID 167009
4,4'-Thiobis(3-Methylphenol)
CID 674719
6-Hydroxybenzo[B]Thiophene 1,1-Dioxide
CID 49863575
4-((4-Methylphenyl)sulfonyl)phenol
CID 343812
2-Methyl-4-(methylsulfonyl)phenol
CID 12619667

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The IUPAC name of 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol (CID 117176143) is 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The canonical SMILES for 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol is CCS(=O)(=O)CC1=Cc2cc(O)ccc2S1(=O)=O.
What is the InChIKey of 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The InChIKey is YIEMCTQSTVYUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S2/c1-2-17(13,14)7-10-6-8-5-9(12)3-4-11(8)18(10,15)16/h3-6,12H,2,7H2,1H3.
What are the key properties of 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol?
2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol has a molecular weight of 288.35 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-5-ol is sourced from PubChem (CID 117176143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).