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

C18H18O7S2 — CID 22092421

IUPACethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C18H18O7S2/c1-2-24-17(19)11-25-14-9-6-10-15-18(14)16(12-26(15,20)21)27(22,23)13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3
InChIKeyLDDXQVLMYFXJKS-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.93
Rot. Bonds6

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

ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate (PubChem CID 22092421) has the molecular formula C18H18O7S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate
PubChem CID22092421
Molecular FormulaC18H18O7S2
Molecular Weight410.47 g/mol
Exact Mass410.05
IUPAC Nameethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C18H18O7S2/c1-2-24-17(19)11-25-14-9-6-10-15-18(14)16(12-26(15,20)21)27(22,23)13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3
InChIKeyLDDXQVLMYFXJKS-UHFFFAOYSA-N
XLogP1.93
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
CID 22092491
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]acetic acid
CID 22091972
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
CID 70007764
3-(benzenesulfonyl)-2,3-dihydrothieno[3,2-b]pyridine 1,1-dioxide
CID 22092376
ethyl 2-[2-(oxolan-2-yl)phenoxy]acetate
CID 118270818
N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine
CID 22092518
ethyl 2-(3-chlorosulfonyl-2-methylphenoxy)acetate
CID 53408203
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
ethyl 2-[cyclopropyl-[2-(2-methylphenoxy)acetyl]amino]acetate
CID 61410246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate (CID 22092421) is ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate is CCOC(=O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate?
The InChIKey is LDDXQVLMYFXJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7S2/c1-2-24-17(19)11-25-14-9-6-10-15-18(14)16(12-26(15,20)21)27(22,23)13-7-4-3-5-8-13/h3-10,16H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate?
ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate has a molecular weight of 410.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetate is sourced from PubChem (CID 22092421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).