lithium 2-chloro-3-nitrobenzenesulfonate

C6H3ClLiNO5S — CID 101305328

IUPAClithium 2-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1Cl.[Li+]
InChIInChI=1S/C6H4ClNO5S.Li/c7-6-4(8(9)10)2-1-3-5(6)14(11,12)13;/h1-3H,(H,11,12,13);/q;+1/p-1
InChIKeyXCCWVDQUYNXZMX-UHFFFAOYSA-M
MW243.55 g/mol
LogP-1.84
Rot. Bonds2

About lithium 2-chloro-3-nitrobenzenesulfonate

lithium 2-chloro-3-nitrobenzenesulfonate (PubChem CID 101305328) has the molecular formula C6H3ClLiNO5S and a molecular weight of 243.55 g/mol. Its IUPAC name is lithium 2-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namelithium 2-chloro-3-nitrobenzenesulfonate
PubChem CID101305328
Molecular FormulaC6H3ClLiNO5S
Molecular Weight243.55 g/mol
Exact Mass242.96
IUPAC Namelithium 2-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1Cl.[Li+]
InChIInChI=1S/C6H4ClNO5S.Li/c7-6-4(8(9)10)2-1-3-5(6)14(11,12)13;/h1-3H,(H,11,12,13);/q;+1/p-1
InChIKeyXCCWVDQUYNXZMX-UHFFFAOYSA-M
XLogP-1.84
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.55
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
calcium bis(2,3-dichlorobenzenesulfonate)
CID 141357351
potassium 2-chloro-3,6-dinitrobenzenesulfonate
CID 101305531
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
3-nitro-2-[[(2S)-oxiran-2-yl]methyl]benzenesulfonate
CID 86601484
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
2-chloro-3-nitrobenzoyl bromide
CID 139677086

Frequently Asked Questions

What is the IUPAC name of lithium 2-chloro-3-nitrobenzenesulfonate?
The IUPAC name of lithium 2-chloro-3-nitrobenzenesulfonate (CID 101305328) is lithium 2-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for lithium 2-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for lithium 2-chloro-3-nitrobenzenesulfonate is O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1Cl.[Li+].
What is the InChIKey of lithium 2-chloro-3-nitrobenzenesulfonate?
The InChIKey is XCCWVDQUYNXZMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClNO5S.Li/c7-6-4(8(9)10)2-1-3-5(6)14(11,12)13;/h1-3H,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 2-chloro-3-nitrobenzenesulfonate?
lithium 2-chloro-3-nitrobenzenesulfonate has a molecular weight of 243.55 g/mol, XLogP of -1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 101305328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).