2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid

C14H14Cl2O5S — CID 13290177

IUPAC2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid
SMILESCC(C)CC1=Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2S1(=O)=O
InChIInChI=1S/C14H14Cl2O5S/c1-7(2)3-9-4-8-5-10(21-6-11(17)18)12(15)13(16)14(8)22(9,19)20/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyPACFGDZKHXSNIA-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.63
Rot. Bonds5

About 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid

2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid (PubChem CID 13290177) has the molecular formula C14H14Cl2O5S and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid
PubChem CID13290177
Molecular FormulaC14H14Cl2O5S
Molecular Weight365.23 g/mol
Exact Mass363.99
IUPAC Name2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid
SMILESCC(C)CC1=Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2S1(=O)=O
InChIInChI=1S/C14H14Cl2O5S/c1-7(2)3-9-4-8-5-10(21-6-11(17)18)12(15)13(16)14(8)22(9,19)20/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyPACFGDZKHXSNIA-UHFFFAOYSA-N
XLogP3.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid
CID 13290172
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
2-[(2-acetyl-6,7-dichloro-1-benzothiophen-5-yl)oxy]acetic acid
CID 13290041
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
CID 70453603
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2-[2,5-bis(carboxymethoxy)-4-(carboxymethyl)phenyl]acetic acid
CID 90901057
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid (CID 13290177) is 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid is CC(C)CC1=Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2S1(=O)=O.
What is the InChIKey of 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid?
The InChIKey is PACFGDZKHXSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O5S/c1-7(2)3-9-4-8-5-10(21-6-11(17)18)12(15)13(16)14(8)22(9,19)20/h4-5,7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid?
2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid has a molecular weight of 365.23 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid is sourced from PubChem (CID 13290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).