methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

C15H12ClFO5S — CID 147584425

IUPACmethyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2F)cc1O
InChIInChI=1S/C15H12ClFO5S/c1-22-15(19)10-6-5-9(7-12(10)18)8-23(20,21)13-4-2-3-11(16)14(13)17/h2-7,18H,8H2,1H3
InChIKeyFXBJSOURXAMFLE-UHFFFAOYSA-N
MW358.77 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 147584425) has the molecular formula C15H12ClFO5S and a molecular weight of 358.77 g/mol. Its IUPAC name is methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID147584425
Molecular FormulaC15H12ClFO5S
Molecular Weight358.77 g/mol
Exact Mass358.01
IUPAC Namemethyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2F)cc1O
InChIInChI=1S/C15H12ClFO5S/c1-22-15(19)10-6-5-9(7-12(10)18)8-23(20,21)13-4-2-3-11(16)14(13)17/h2-7,18H,8H2,1H3
InChIKeyFXBJSOURXAMFLE-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (CID 147584425) is methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cccc(Cl)c2F)cc1O.
What is the InChIKey of methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is FXBJSOURXAMFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO5S/c1-22-15(19)10-6-5-9(7-12(10)18)8-23(20,21)13-4-2-3-11(16)14(13)17/h2-7,18H,8H2,1H3.
What are the key properties of methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 358.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 147584425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).