methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate

C17H17ClO5S — CID 91613466

IUPACmethyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1(C)Cc2cc(Cl)cc(O)c2O1
InChIInChI=1S/C17H17ClO5S/c1-10-4-5-15(24(20,21)22-3)13(6-10)17(2)9-11-7-12(18)8-14(19)16(11)23-17/h4-8,19H,9H2,1-3H3
InChIKeyXQKHFHBKAJMZQH-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.54
Rot. Bonds3

About methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate

methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate (PubChem CID 91613466) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate
PubChem CID91613466
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Namemethyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1(C)Cc2cc(Cl)cc(O)c2O1
InChIInChI=1S/C17H17ClO5S/c1-10-4-5-15(24(20,21)22-3)13(6-10)17(2)9-11-7-12(18)8-14(19)16(11)23-17/h4-8,19H,9H2,1-3H3
InChIKeyXQKHFHBKAJMZQH-UHFFFAOYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
CID 118560250
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91155411
methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
CID 87090994
methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
CID 19049213
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
methyl 2-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91096764
disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride
CID 173379951
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
5-(2-hydroxy-4-methylphenyl)-5-methyloxolan-2-one
CID 163063625

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate (CID 91613466) is methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1(C)Cc2cc(Cl)cc(O)c2O1.
What is the InChIKey of methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
The InChIKey is XQKHFHBKAJMZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-10-4-5-15(24(20,21)22-3)13(6-10)17(2)9-11-7-12(18)8-14(19)16(11)23-17/h4-8,19H,9H2,1-3H3.
What are the key properties of methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate?
methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate has a molecular weight of 368.84 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 91613466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).