methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

C15H11ClF2O5S — CID 147010166

IUPACmethyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(F)cc2F)cc1O
InChIInChI=1S/C15H11ClF2O5S/c1-23-15(20)9-3-2-8(4-13(9)19)7-24(21,22)14-5-10(16)11(17)6-12(14)18/h2-6,19H,7H2,1H3
InChIKeyATSIENGQRBRSPE-UHFFFAOYSA-N
MW376.76 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 147010166) has the molecular formula C15H11ClF2O5S and a molecular weight of 376.76 g/mol. Its IUPAC name is methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID147010166
Molecular FormulaC15H11ClF2O5S
Molecular Weight376.76 g/mol
Exact Mass376.00
IUPAC Namemethyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(F)cc2F)cc1O
InChIInChI=1S/C15H11ClF2O5S/c1-23-15(20)9-3-2-8(4-13(9)19)7-24(21,22)14-5-10(16)11(17)6-12(14)18/h2-6,19H,7H2,1H3
InChIKeyATSIENGQRBRSPE-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate (CID 147010166) is methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(F)cc2F)cc1O.
What is the InChIKey of methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is ATSIENGQRBRSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O5S/c1-23-15(20)9-3-2-8(4-13(9)19)7-24(21,22)14-5-10(16)11(17)6-12(14)18/h2-6,19H,7H2,1H3.
What are the key properties of methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 376.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-2,4-difluorophenyl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 147010166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).