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

C19H14ClFO6S2 — CID 148715875

IUPACmethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C19H14ClFO6S2/c1-27-19(24)12-4-2-10(6-16(12)23)9-29(25,26)17-8-14(18(20)28-17)13-7-11(21)3-5-15(13)22/h2-8,22-23H,9H2,1H3
InChIKeyNYCGEZQPUODVSH-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.38
Rot. Bonds5

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

methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 148715875) has the molecular formula C19H14ClFO6S2 and a molecular weight of 456.90 g/mol. Its IUPAC name is methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID148715875
Molecular FormulaC19H14ClFO6S2
Molecular Weight456.90 g/mol
Exact Mass455.99
IUPAC Namemethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C19H14ClFO6S2/c1-27-19(24)12-4-2-10(6-16(12)23)9-29(25,26)17-8-14(18(20)28-17)13-7-11(21)3-5-15(13)22/h2-8,22-23H,9H2,1H3
InChIKeyNYCGEZQPUODVSH-UHFFFAOYSA-N
XLogP4.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (CID 148715875) is methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O.
What is the InChIKey of methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is NYCGEZQPUODVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO6S2/c1-27-19(24)12-4-2-10(6-16(12)23)9-29(25,26)17-8-14(18(20)28-17)13-7-11(21)3-5-15(13)22/h2-8,22-23H,9H2,1H3.
What are the key properties of methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 456.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 148715875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).