methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate

C21H15ClF2O5S — CID 157288321

IUPACmethyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2ccc(F)c(-c3ccccc3)c2F)c1
InChIInChI=1S/C21H15ClF2O5S/c1-29-21(26)14-9-15(22)20(25)17(10-14)30(27,28)11-13-7-8-16(23)18(19(13)24)12-5-3-2-4-6-12/h2-10,25H,11H2,1H3
InChIKeyBAMQTKGYLUYNPB-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.75
Rot. Bonds5

About methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate

methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate (PubChem CID 157288321) has the molecular formula C21H15ClF2O5S and a molecular weight of 452.86 g/mol. Its IUPAC name is methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
PubChem CID157288321
Molecular FormulaC21H15ClF2O5S
Molecular Weight452.86 g/mol
Exact Mass452.03
IUPAC Namemethyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2ccc(F)c(-c3ccccc3)c2F)c1
InChIInChI=1S/C21H15ClF2O5S/c1-29-21(26)14-9-15(22)20(25)17(10-14)30(27,28)11-13-7-8-16(23)18(19(13)24)12-5-3-2-4-6-12/h2-10,25H,11H2,1H3
InChIKeyBAMQTKGYLUYNPB-UHFFFAOYSA-N
XLogP4.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate
CID 159281009
2,4-dichloro-6-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenol
CID 159479800
3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxy-N-(4-oxopentyl)benzamide
CID 158372237
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
CID 160808013
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate
CID 158479593
ethyl 3-chloro-5-[(2,4-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoate
CID 146545997
5-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole;3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-methoxybenzoic acid;5-[3-chloro-4-methoxy-5-[(2-methoxy-5-phenylphenyl)methylsulfonyl]phenyl]-2H-tetrazole;2-chloro-6-[(2-methoxy-5-phenylphenyl)methylsulfonyl]-4-(2H-tetrazol-5-yl)phenol;2,4-dichloro-6-[(2-fluoro-5-methylphenyl)methylsulfonyl]phenol;methyl 3-chloro-5-[(2-fluoro-4-methylphenyl)methylsulfonyl]-4-hydroxybenzoate
CID 160884912
3-chloro-5-[(2,3-difluoro-5-phenylphenyl)sulfamoyl]-4-hydroxybenzoic acid
CID 146545712
2,4-dichloro-6-[(8-fluoronaphthalen-1-yl)methylsulfonyl]phenol
CID 158823188
3-chloro-N-(2,3-difluoro-5-phenylphenyl)-2-hydroxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 146545871

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate (CID 157288321) is methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate is COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Cc2ccc(F)c(-c3ccccc3)c2F)c1.
What is the InChIKey of methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate?
The InChIKey is BAMQTKGYLUYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2O5S/c1-29-21(26)14-9-15(22)20(25)17(10-14)30(27,28)11-13-7-8-16(23)18(19(13)24)12-5-3-2-4-6-12/h2-10,25H,11H2,1H3.
What are the key properties of methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate?
methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate has a molecular weight of 452.86 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate is sourced from PubChem (CID 157288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).