2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid

C16H11ClO3S — CID 117172977

IUPAC2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(COc3ccc(Cl)cc3)cc12
InChIInChI=1S/C16H11ClO3S/c17-10-4-6-11(7-5-10)20-9-12-8-14-13(16(18)19)2-1-3-15(14)21-12/h1-8H,9H2,(H,18,19)
InChIKeyCWAAATMCYKNUGM-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.83
Rot. Bonds4

About 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid

2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117172977) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117172977
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(COc3ccc(Cl)cc3)cc12
InChIInChI=1S/C16H11ClO3S/c17-10-4-6-11(7-5-10)20-9-12-8-14-13(16(18)19)2-1-3-15(14)21-12/h1-8H,9H2,(H,18,19)
InChIKeyCWAAATMCYKNUGM-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172975
2-[(3-hydroxyphenoxy)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172973
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
2-(morpholin-4-ylmethyl)-1-benzothiophene-4-carboxylic acid
CID 117172959
2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179913
4-[(6-chloro-1-benzothiophen-2-yl)methoxy]phenol
CID 117179841
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
3-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 55247033
2-(phenoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117172434
4-chloro-2-[(5-chlorothiophen-2-yl)methoxy]benzoic acid
CID 60673887

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid (CID 117172977) is 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(COc3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is CWAAATMCYKNUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c17-10-4-6-11(7-5-10)20-9-12-8-14-13(16(18)19)2-1-3-15(14)21-12/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid?
2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117172977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).