2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate

C17H18Cl2O6S2 — CID 149089166

IUPAC2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O)OC
InChIInChI=1S/C17H18Cl2O6S2/c1-3-11(24-2)8-25-17(21)12-5-4-10(6-14(12)20)9-27(22,23)15-7-13(18)16(19)26-15/h4-7,11,20H,3,8-9H2,1-2H3
InChIKeyQRVNINVGTZWCRW-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.32
Rot. Bonds8

About 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate

2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 149089166) has the molecular formula C17H18Cl2O6S2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
PubChem CID149089166
Molecular FormulaC17H18Cl2O6S2
Molecular Weight453.37 g/mol
Exact Mass451.99
IUPAC Name2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
SMILESCCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O)OC
InChIInChI=1S/C17H18Cl2O6S2/c1-3-11(24-2)8-25-17(21)12-5-4-10(6-14(12)20)9-27(22,23)15-7-13(18)16(19)26-15/h4-7,11,20H,3,8-9H2,1-2H3
InChIKeyQRVNINVGTZWCRW-UHFFFAOYSA-N
XLogP4.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159252012
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 158738067
methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159907059
methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 149429423
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
3-hydroxypropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610810
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 71610538
(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate
CID 158601151
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153236385

Frequently Asked Questions

What is the IUPAC name of 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate (CID 149089166) is 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate is CCC(COC(=O)c1ccc(CS(=O)(=O)c2cc(Cl)c(Cl)s2)cc1O)OC.
What is the InChIKey of 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is QRVNINVGTZWCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O6S2/c1-3-11(24-2)8-25-17(21)12-5-4-10(6-14(12)20)9-27(22,23)15-7-13(18)16(19)26-15/h4-7,11,20H,3,8-9H2,1-2H3.
What are the key properties of 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate?
2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 453.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 149089166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).