methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate

C14H12Cl2O5S2 — CID 159907059

IUPACmethyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2C)cc1O
InChIInChI=1S/C14H12Cl2O5S2/c1-7-11(13(16)22-12(7)15)23(19,20)6-8-3-4-9(10(17)5-8)14(18)21-2/h3-5,17H,6H2,1-2H3
InChIKeyNWSDEKHNIFXHPB-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 159907059) has the molecular formula C14H12Cl2O5S2 and a molecular weight of 395.29 g/mol. Its IUPAC name is methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID159907059
Molecular FormulaC14H12Cl2O5S2
Molecular Weight395.29 g/mol
Exact Mass393.95
IUPAC Namemethyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2C)cc1O
InChIInChI=1S/C14H12Cl2O5S2/c1-7-11(13(16)22-12(7)15)23(19,20)6-8-3-4-9(10(17)5-8)14(18)21-2/h3-5,17H,6H2,1-2H3
InChIKeyNWSDEKHNIFXHPB-UHFFFAOYSA-N
XLogP3.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 149429423
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153236385
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 149089166
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
2-cyclohexyloxyethyl 4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate;2,2,2-trifluoroacetic acid
CID 159614484
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
methyl 4-[[6-chloro-5-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147111383
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2-hydroxy-4-sulfooxybenzoate
CID 102439908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate (CID 159907059) is methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2c(Cl)sc(Cl)c2C)cc1O.
What is the InChIKey of methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is NWSDEKHNIFXHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O5S2/c1-7-11(13(16)22-12(7)15)23(19,20)6-8-3-4-9(10(17)5-8)14(18)21-2/h3-5,17H,6H2,1-2H3.
What are the key properties of methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 395.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 159907059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).