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

C16H16Cl2O5S — CID 13290172

IUPAC2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid
SMILESO=C(O)COc1cc2c(c(Cl)c1Cl)S(=O)(=O)C(C1CCCCC1)=C2
InChIInChI=1S/C16H16Cl2O5S/c17-14-11(23-8-13(19)20)6-10-7-12(9-4-2-1-3-5-9)24(21,22)16(10)15(14)18/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyLCLRFTCKQDYVJP-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.17
Rot. Bonds4

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

2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid (PubChem CID 13290172) has the molecular formula C16H16Cl2O5S and a molecular weight of 391.27 g/mol. Its IUPAC name is 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid
PubChem CID13290172
Molecular FormulaC16H16Cl2O5S
Molecular Weight391.27 g/mol
Exact Mass390.01
IUPAC Name2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid
SMILESO=C(O)COc1cc2c(c(Cl)c1Cl)S(=O)(=O)C(C1CCCCC1)=C2
InChIInChI=1S/C16H16Cl2O5S/c17-14-11(23-8-13(19)20)6-10-7-12(9-4-2-1-3-5-9)24(21,22)16(10)15(14)18/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyLCLRFTCKQDYVJP-UHFFFAOYSA-N
XLogP4.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[6,7-dichloro-2-(2-methylpropyl)-1,1-dioxo-1-benzothiophen-5-yl]oxy]acetic acid
CID 13290177
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-[(7-chloro-3-cyclohexyl-1,2-benzoxazol-6-yl)oxy]acetic acid
CID 70415290
2-(4-cyclopentylphenoxy)acetic acid
CID 23274257
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-propan-2-yl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449486
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-(2,3-dichloro-4-hydroxyphenoxy)acetic acid
CID 14496899
5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid
CID 161126130

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid?
The IUPAC name of 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid (CID 13290172) is 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid?
The canonical SMILES for 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid is O=C(O)COc1cc2c(c(Cl)c1Cl)S(=O)(=O)C(C1CCCCC1)=C2.
What is the InChIKey of 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid?
The InChIKey is LCLRFTCKQDYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O5S/c17-14-11(23-8-13(19)20)6-10-7-12(9-4-2-1-3-5-9)24(21,22)16(10)15(14)18/h6-7,9H,1-5,8H2,(H,19,20).
What are the key properties of 2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid?
2-[(6,7-dichloro-2-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid has a molecular weight of 391.27 g/mol, XLogP of 4.17, 4 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-cyclohexyl-1,1-dioxo-1-benzothiophen-5-yl)oxy]acetic acid is sourced from PubChem (CID 13290172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).