2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol

C18H20O7S2 — CID 22091955

IUPAC2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCOCCO)cccc21
InChIInChI=1S/C18H20O7S2/c19-9-10-24-11-12-25-15-7-4-8-16-18(15)17(13-26(16,20)21)27(22,23)14-5-2-1-3-6-14/h1-8,17,19H,9-13H2
InChIKeyFKKSPNXRXPQVIF-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.38
Rot. Bonds8

About 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol

2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol (PubChem CID 22091955) has the molecular formula C18H20O7S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
PubChem CID22091955
Molecular FormulaC18H20O7S2
Molecular Weight412.49 g/mol
Exact Mass412.07
IUPAC Name2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCOCCO)cccc21
InChIInChI=1S/C18H20O7S2/c19-9-10-24-11-12-25-15-7-4-8-16-18(15)17(13-26(16,20)21)27(22,23)14-5-2-1-3-6-14/h1-8,17,19H,9-13H2
InChIKeyFKKSPNXRXPQVIF-UHFFFAOYSA-N
XLogP1.38
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol with MolForge

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Related Compounds

3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092089
3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092091
3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol
CID 22092021
2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride
CID 70008615
3-(benzenesulfonyl)-4-pyridin-3-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092096
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride
CID 70036034
3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092110
3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092181
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
2-[2-[2-(2-methoxyphenoxy)ethoxy]ethoxy]ethanol
CID 15049023
2-[2-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]oxy]ethoxy]ethanol
CID 45141904
1-[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-N,N-dimethylmethanamine;hydrochloride
CID 70009145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol (CID 22091955) is 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol is O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCOCCO)cccc21.
What is the InChIKey of 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol?
The InChIKey is FKKSPNXRXPQVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7S2/c19-9-10-24-11-12-25-15-7-4-8-16-18(15)17(13-26(16,20)21)27(22,23)14-5-2-1-3-6-14/h1-8,17,19H,9-13H2.
What are the key properties of 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol?
2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol has a molecular weight of 412.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 22091955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).