ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

C20H16ClFO6S2 — CID 147380200

IUPACethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C20H16ClFO6S2/c1-2-28-20(25)13-5-3-11(7-17(13)24)10-30(26,27)18-9-15(19(21)29-18)14-8-12(22)4-6-16(14)23/h3-9,23-24H,2,10H2,1H3
InChIKeyDKVCZYRLNDUFRR-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.77
Rot. Bonds6

About ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 147380200) has the molecular formula C20H16ClFO6S2 and a molecular weight of 470.93 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID147380200
Molecular FormulaC20H16ClFO6S2
Molecular Weight470.93 g/mol
Exact Mass470.01
IUPAC Nameethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C20H16ClFO6S2/c1-2-28-20(25)13-5-3-11(7-17(13)24)10-30(26,27)18-9-15(19(21)29-18)14-8-12(22)4-6-16(14)23/h3-9,23-24H,2,10H2,1H3
InChIKeyDKVCZYRLNDUFRR-UHFFFAOYSA-N
XLogP4.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-fluoro-6-hydroxy-4-phenyl-2-thiophen-2-ylbenzoate
CID 138972267
5-(2-Chloro-4-fluorophenyl)-4-{4-[3-(methylsulphonyl)propoxy]phenyl}thiophene-2-carboxylic acid
CID 67299299
5-(2-Chloro-4-fluorophenyl)-4-[4-(3-methylsulfonyloxypropoxy)phenyl]thiophene-2-carboxylic acid
CID 89653624
Methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 147010166
Methyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147367563
Methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 147584425
2-Methoxybutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147744245
Methyl 4-[(5-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 148202117
Methyl 4-[[5-chloro-4-(5-fluoro-2-methoxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 148261412
Oxolan-3-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 148698713
Methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 148715875
1-Methoxybutan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 148902852

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (CID 147380200) is ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is CCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O.
What is the InChIKey of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is DKVCZYRLNDUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO6S2/c1-2-28-20(25)13-5-3-11(7-17(13)24)10-30(26,27)18-9-15(19(21)29-18)14-8-12(22)4-6-16(14)23/h3-9,23-24H,2,10H2,1H3.
What are the key properties of ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 470.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 147380200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).