lithium 3-bromobenzenesulfonate

C6H4BrLiO3S — CID 139842272

IUPAClithium 3-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Br)c1.[Li+]
InChIInChI=1S/C6H5BrO3S.Li/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyUINFYJJFVYUHTI-UHFFFAOYSA-M
MW243.01 g/mol
LogP-1.64
Rot. Bonds1

About lithium 3-bromobenzenesulfonate

lithium 3-bromobenzenesulfonate (PubChem CID 139842272) has the molecular formula C6H4BrLiO3S and a molecular weight of 243.01 g/mol. Its IUPAC name is lithium 3-bromobenzenesulfonate.

Molecular Properties

Compound Namelithium 3-bromobenzenesulfonate
PubChem CID139842272
Molecular FormulaC6H4BrLiO3S
Molecular Weight243.01 g/mol
Exact Mass241.92
IUPAC Namelithium 3-bromobenzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Br)c1.[Li+]
InChIInChI=1S/C6H5BrO3S.Li/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1
InChIKeyUINFYJJFVYUHTI-UHFFFAOYSA-M
XLogP-1.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.01
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
silver 3-iodobenzenesulfonate
CID 139842142
methyl 3-bromobenzenesulfonate
CID 21222348
1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
CID 19883608
bis(3-chlorobenzenesulfonate);mercury(2+)
CID 22604170
sodium 3-methylbenzenesulfonate
CID 23684709
potassium 3-aminobenzenesulfonate
CID 23716245
strontium bis(3-iodobenzenesulfonate)
CID 139842237
bis(3-bromoaniline);sulfate
CID 20836379
2-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263769
barium(2+);bis(4-bromobenzenesulfonate)
CID 139842323
barium(2+);bis(3,4-dibromobenzenesulfonate)
CID 139842157

Frequently Asked Questions

What is the IUPAC name of lithium 3-bromobenzenesulfonate?
The IUPAC name of lithium 3-bromobenzenesulfonate (CID 139842272) is lithium 3-bromobenzenesulfonate.
What is the SMILES notation for lithium 3-bromobenzenesulfonate?
The canonical SMILES for lithium 3-bromobenzenesulfonate is O=S(=O)([O-])c1cccc(Br)c1.[Li+].
What is the InChIKey of lithium 3-bromobenzenesulfonate?
The InChIKey is UINFYJJFVYUHTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5BrO3S.Li/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,(H,8,9,10);/q;+1/p-1.
What are the key properties of lithium 3-bromobenzenesulfonate?
lithium 3-bromobenzenesulfonate has a molecular weight of 243.01 g/mol, XLogP of -1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-bromobenzenesulfonate is sourced from PubChem (CID 139842272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).