lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide

C30H35B2LiN4O15S2 — CID 158964015

IUPAClithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide
SMILESCCOC(=O)CC1OB(O)c2cc(OS(=O)(=O)c3ccnn3C)cc(C)c21.Cc1cc(OS(=O)(=O)c2ccnn2C)cc2c1C(CC(=O)O)OB2O.[Li+].[OH-]
InChIInChI=1S/C16H19BN2O7S.C14H15BN2O7S.Li.H2O/c1-4-24-15(20)9-13-16-10(2)7-11(8-12(16)17(21)25-13)26-27(22,23)14-5-6-18-19(14)3;1-8-5-9(24-25(21,22)12-3-4-16-17(12)2)6-10-14(8)11(7-13(18)19)23-15(10)20;;/h5-8,13,21H,4,9H2,1-3H3;3-6,11,20H,7H2,1-2H3,(H,18,19);;1H2/q;;+1;/p-1
InChIKeyJMYWOMFYEZKTPW-UHFFFAOYSA-M
MW784.32 g/mol
LogP-3.23
Rot. Bonds11

About lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide

lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide (PubChem CID 158964015) has the molecular formula C30H35B2LiN4O15S2 and a molecular weight of 784.32 g/mol. Its IUPAC name is lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide
PubChem CID158964015
Molecular FormulaC30H35B2LiN4O15S2
Molecular Weight784.32 g/mol
Exact Mass784.19
IUPAC Namelithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide
SMILESCCOC(=O)CC1OB(O)c2cc(OS(=O)(=O)c3ccnn3C)cc(C)c21.Cc1cc(OS(=O)(=O)c2ccnn2C)cc2c1C(CC(=O)O)OB2O.[Li+].[OH-]
InChIInChI=1S/C16H19BN2O7S.C14H15BN2O7S.Li.H2O/c1-4-24-15(20)9-13-16-10(2)7-11(8-12(16)17(21)25-13)26-27(22,23)14-5-6-18-19(14)3;1-8-5-9(24-25(21,22)12-3-4-16-17(12)2)6-10-14(8)11(7-13(18)19)23-15(10)20;;/h5-8,13,21H,4,9H2,1-3H3;3-6,11,20H,7H2,1-2H3,(H,18,19);;1H2/q;;+1;/p-1
InChIKeyJMYWOMFYEZKTPW-UHFFFAOYSA-M
XLogP-3.23
TPSA274.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.32
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide?
The IUPAC name of lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide (CID 158964015) is lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide.
What is the SMILES notation for lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide?
The canonical SMILES for lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide is CCOC(=O)CC1OB(O)c2cc(OS(=O)(=O)c3ccnn3C)cc(C)c21.Cc1cc(OS(=O)(=O)c2ccnn2C)cc2c1C(CC(=O)O)OB2O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide?
The InChIKey is JMYWOMFYEZKTPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19BN2O7S.C14H15BN2O7S.Li.H2O/c1-4-24-15(20)9-13-16-10(2)7-11(8-12(16)17(21)25-13)26-27(22,23)14-5-6-18-19(14)3;1-8-5-9(24-25(21,22)12-3-4-16-17(12)2)6-10-14(8)11(7-13(18)19)23-15(10)20;;/h5-8,13,21H,4,9H2,1-3H3;3-6,11,20H,7H2,1-2H3,(H,18,19);;1H2/q;;+1;/p-1.
What are the key properties of lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide?
lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide has a molecular weight of 784.32 g/mol, XLogP of -3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetate;2-[1-hydroxy-4-methyl-6-(2-methylpyrazol-3-yl)sulfonyloxy-3H-2,1-benzoxaborol-3-yl]acetic acid;hydroxide is sourced from PubChem (CID 158964015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).