methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate

C20H16ClFO5S2 — CID 159281009

IUPACmethyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Cc2cc(-c3cccs3)ccc2F)c1
InChIInChI=1S/C20H16ClFO5S2/c1-26-19-15(21)9-13(20(23)27-2)10-18(19)29(24,25)11-14-8-12(5-6-16(14)22)17-4-3-7-28-17/h3-10H,11H2,1-2H3
InChIKeyKYXMKXHQLZWIGH-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.98
Rot. Bonds6

About methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate

methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate (PubChem CID 159281009) has the molecular formula C20H16ClFO5S2 and a molecular weight of 454.93 g/mol. Its IUPAC name is methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate
PubChem CID159281009
Molecular FormulaC20H16ClFO5S2
Molecular Weight454.93 g/mol
Exact Mass454.01
IUPAC Namemethyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Cc2cc(-c3cccs3)ccc2F)c1
InChIInChI=1S/C20H16ClFO5S2/c1-26-19-15(21)9-13(20(23)27-2)10-18(19)29(24,25)11-14-8-12(5-6-16(14)22)17-4-3-7-28-17/h3-10H,11H2,1-2H3
InChIKeyKYXMKXHQLZWIGH-UHFFFAOYSA-N
XLogP4.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-chloro-5-[(2,4-difluoro-3-phenylphenyl)methylsulfonyl]-4-hydroxybenzoate
CID 157288321
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
1-(2-fluoro-5-thiophen-2-ylphenyl)-N-methylmethanamine
CID 61104003
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
1-(2,6-dichlorophenyl)-2-(2-methoxy-5-thiophen-2-ylphenyl)ethanone
CID 58615731
2-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenol
CID 160808013
[3-chloro-5-[(2-fluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 159352050
1-(azetidin-1-yl)-2-[2,4-dichloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]phenoxy]ethanone
CID 158827733
4-chloro-6-[(2-fluoro-5-phenylphenyl)methylsulfonyl]benzene-1,3-diol
CID 157399683
methyl 3-[[5-[2-(2-bromoethoxy)phenyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-methoxybenzoate
CID 170315165
[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenyl] 2,2-dimethylpropanoate
CID 159695185
methyl 4-chloro-6-fluoronaphthalene-2-carboxylate
CID 90487890

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate (CID 159281009) is methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate is COC(=O)c1cc(Cl)c(OC)c(S(=O)(=O)Cc2cc(-c3cccs3)ccc2F)c1.
What is the InChIKey of methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate?
The InChIKey is KYXMKXHQLZWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFO5S2/c1-26-19-15(21)9-13(20(23)27-2)10-18(19)29(24,25)11-14-8-12(5-6-16(14)22)17-4-3-7-28-17/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate?
methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate has a molecular weight of 454.93 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[(2-fluoro-5-thiophen-2-ylphenyl)methylsulfonyl]-4-methoxybenzoate is sourced from PubChem (CID 159281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).