3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol

C20H24O8S2 — CID 22092021

IUPAC3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCO)ccc(OCCCO)c21
InChIInChI=1S/C20H24O8S2/c21-10-4-12-27-16-8-9-17(28-13-5-11-22)20-19(16)18(14-29(20,23)24)30(25,26)15-6-2-1-3-7-15/h1-3,6-9,18,21-22H,4-5,10-14H2
InChIKeyYOZDSMAACCZCNK-UHFFFAOYSA-N
MW456.54 g/mol
LogP1.51
Rot. Bonds10

About 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol

3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol (PubChem CID 22092021) has the molecular formula C20H24O8S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol
PubChem CID22092021
Molecular FormulaC20H24O8S2
Molecular Weight456.54 g/mol
Exact Mass456.09
IUPAC Name3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCO)ccc(OCCCO)c21
InChIInChI=1S/C20H24O8S2/c21-10-4-12-27-16-8-9-17(28-13-5-11-22)20-19(16)18(14-29(20,23)24)30(25,26)15-6-2-1-3-7-15/h1-3,6-9,18,21-22H,4-5,10-14H2
InChIKeyYOZDSMAACCZCNK-UHFFFAOYSA-N
XLogP1.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-4,7-dimethoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092110
2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
CID 22091955
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxy]-N,N-dimethylethanamine;hydrochloride
CID 70036034
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965
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
2-[[3-(benzenesulfonyl)-4-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]ethanamine;hydrochloride
CID 70008615
ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate
CID 22092421
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092149
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
3-(benzenesulfonyl)-2,3-dihydrothieno[3,2-b]pyridine 1,1-dioxide
CID 22092376
3-(benzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092212

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol (CID 22092021) is 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol is O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCCO)ccc(OCCCO)c21.
What is the InChIKey of 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol?
The InChIKey is YOZDSMAACCZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8S2/c21-10-4-12-27-16-8-9-17(28-13-5-11-22)20-19(16)18(14-29(20,23)24)30(25,26)15-6-2-1-3-7-15/h1-3,6-9,18,21-22H,4-5,10-14H2.
What are the key properties of 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol?
3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol has a molecular weight of 456.54 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzenesulfonyl)-7-(3-hydroxypropoxy)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]propan-1-ol is sourced from PubChem (CID 22092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).