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

C16H14O7S2 — CID 22091965

IUPAC2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H14O7S2/c17-15(18)9-23-12-7-4-8-13-16(12)14(10-24(13,19)20)25(21,22)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,17,18)
InChIKeyBRCWFYBDBSLWGL-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.45
Rot. Bonds5

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

2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid (PubChem CID 22091965) has the molecular formula C16H14O7S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
PubChem CID22091965
Molecular FormulaC16H14O7S2
Molecular Weight382.42 g/mol
Exact Mass382.02
IUPAC Name2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C16H14O7S2/c17-15(18)9-23-12-7-4-8-13-16(12)14(10-24(13,19)20)25(21,22)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,17,18)
InChIKeyBRCWFYBDBSLWGL-UHFFFAOYSA-N
XLogP1.45
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid (CID 22091965) is 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid is O=C(O)COc1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid?
The InChIKey is BRCWFYBDBSLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7S2/c17-15(18)9-23-12-7-4-8-13-16(12)14(10-24(13,19)20)25(21,22)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,17,18).
What are the key properties of 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid?
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid is sourced from PubChem (CID 22091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).