lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride

C18H27LiO7S — CID 173139451

IUPAClithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1.[H-].[Li+]
InChIInChI=1S/C18H26O7S.Li.H/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2;;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23);;/q;+1;-1
InChIKeyGNCXUANNKJKIJJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP0.46
Rot. Bonds9

About lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride

lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173139451) has the molecular formula C18H27LiO7S and a molecular weight of 394.42 g/mol. Its IUPAC name is lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namelithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173139451
Molecular FormulaC18H27LiO7S
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Namelithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1.[H-].[Li+]
InChIInChI=1S/C18H26O7S.Li.H/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2;;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23);;/q;+1;-1
InChIKeyGNCXUANNKJKIJJ-UHFFFAOYSA-N
XLogP0.46
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
CID 87698149
CID 87698149
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
2-methylbutyl 4-iodobenzoate
CID 71343005
tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CID 22833452
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005

Frequently Asked Questions

What is the IUPAC name of lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride (CID 173139451) is lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride is CCC(C)COC(=O)c1ccc(C(=O)OCC(C)CC)c(S(=O)(=O)O)c1.[H-].[Li+].
What is the InChIKey of lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is GNCXUANNKJKIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7S.Li.H/c1-5-12(3)10-24-17(19)14-7-8-15(16(9-14)26(21,22)23)18(20)25-11-13(4)6-2;;/h7-9,12-13H,5-6,10-11H2,1-4H3,(H,21,22,23);;/q;+1;-1.
What are the key properties of lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride?
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 394.42 g/mol, XLogP of 0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173139451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).