lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate

C10H11LiN2O5S2 — CID 140647856

IUPAClithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate
SMILES[C-]#[N+]c1cc(S(=O)(=O)NCCS(=O)(=O)[O-])ccc1C.[Li+]
InChIInChI=1S/C10H12N2O5S2.Li/c1-8-3-4-9(7-10(8)11-2)19(16,17)12-5-6-18(13,14)15;/h3-4,7,12H,5-6H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPUGKJPXZHDNXEK-UHFFFAOYSA-M
MW310.28 g/mol
LogP-2.63
Rot. Bonds5

About lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate

lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate (PubChem CID 140647856) has the molecular formula C10H11LiN2O5S2 and a molecular weight of 310.28 g/mol. Its IUPAC name is lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate.

Molecular Properties

Compound Namelithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate
PubChem CID140647856
Molecular FormulaC10H11LiN2O5S2
Molecular Weight310.28 g/mol
Exact Mass310.03
IUPAC Namelithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate
SMILES[C-]#[N+]c1cc(S(=O)(=O)NCCS(=O)(=O)[O-])ccc1C.[Li+]
InChIInChI=1S/C10H12N2O5S2.Li/c1-8-3-4-9(7-10(8)11-2)19(16,17)12-5-6-18(13,14)15;/h3-4,7,12H,5-6H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyPUGKJPXZHDNXEK-UHFFFAOYSA-M
XLogP-2.63
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate?
The IUPAC name of lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate (CID 140647856) is lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate.
What is the SMILES notation for lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate?
The canonical SMILES for lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate is [C-]#[N+]c1cc(S(=O)(=O)NCCS(=O)(=O)[O-])ccc1C.[Li+].
What is the InChIKey of lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate?
The InChIKey is PUGKJPXZHDNXEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O5S2.Li/c1-8-3-4-9(7-10(8)11-2)19(16,17)12-5-6-18(13,14)15;/h3-4,7,12H,5-6H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate?
lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate has a molecular weight of 310.28 g/mol, XLogP of -2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate is sourced from PubChem (CID 140647856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).