4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid

C18H12ClFO6S2 — CID 148926398

IUPAC4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C18H12ClFO6S2/c19-17-13(12-6-10(20)2-4-14(12)21)7-16(27-17)28(25,26)8-9-1-3-11(18(23)24)15(22)5-9/h1-7,21-22H,8H2,(H,23,24)
InChIKeyPLBLOEJVQDZRHK-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.29
Rot. Bonds5

About 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid

4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid (PubChem CID 148926398) has the molecular formula C18H12ClFO6S2 and a molecular weight of 442.87 g/mol. Its IUPAC name is 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid
PubChem CID148926398
Molecular FormulaC18H12ClFO6S2
Molecular Weight442.87 g/mol
Exact Mass441.97
IUPAC Name4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O
InChIInChI=1S/C18H12ClFO6S2/c19-17-13(12-6-10(20)2-4-14(12)21)7-16(27-17)28(25,26)8-9-1-3-11(18(23)24)15(22)5-9/h1-7,21-22H,8H2,(H,23,24)
InChIKeyPLBLOEJVQDZRHK-UHFFFAOYSA-N
XLogP4.29
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid (CID 148926398) is 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(CS(=O)(=O)c2cc(-c3cc(F)ccc3O)c(Cl)s2)cc1O.
What is the InChIKey of 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid?
The InChIKey is PLBLOEJVQDZRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO6S2/c19-17-13(12-6-10(20)2-4-14(12)21)7-16(27-17)28(25,26)8-9-1-3-11(18(23)24)15(22)5-9/h1-7,21-22H,8H2,(H,23,24).
What are the key properties of 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid?
4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid has a molecular weight of 442.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 148926398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).