lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate

C9H9LiN2O7S — CID 101305384

IUPAClithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])c(C)c(S(=O)(=O)[O-])c(C)c1[N+](=O)[O-].[Li+]
InChIInChI=1S/C9H10N2O7S.Li/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15;/h1-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyCDTSKSSGVHLGJL-UHFFFAOYSA-M
MW296.19 g/mol
LogP-1.66
Rot. Bonds3

About lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate

lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate (PubChem CID 101305384) has the molecular formula C9H9LiN2O7S and a molecular weight of 296.19 g/mol. Its IUPAC name is lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate.

Molecular Properties

Compound Namelithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
PubChem CID101305384
Molecular FormulaC9H9LiN2O7S
Molecular Weight296.19 g/mol
Exact Mass296.03
IUPAC Namelithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])c(C)c(S(=O)(=O)[O-])c(C)c1[N+](=O)[O-].[Li+]
InChIInChI=1S/C9H10N2O7S.Li/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15;/h1-3H3,(H,16,17,18);/q;+1/p-1
InChIKeyCDTSKSSGVHLGJL-UHFFFAOYSA-M
XLogP-1.66
TPSA143.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
propan-2-yl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246300
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
4-fluoro-2,6-dimethyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 107326405
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
CID 169444450
2,4,5-trimethyl-3-nitroaniline
CID 826113
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889

Frequently Asked Questions

What is the IUPAC name of lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate?
The IUPAC name of lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate (CID 101305384) is lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate.
What is the SMILES notation for lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate?
The canonical SMILES for lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate is Cc1c([N+](=O)[O-])c(C)c(S(=O)(=O)[O-])c(C)c1[N+](=O)[O-].[Li+].
What is the InChIKey of lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate?
The InChIKey is CDTSKSSGVHLGJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O7S.Li/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15;/h1-3H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate?
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate has a molecular weight of 296.19 g/mol, XLogP of -1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate is sourced from PubChem (CID 101305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).