lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate

C8H4F3LiO3S — CID 87648638

IUPAClithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)=C(F)F)cc1.[Li+]
InChIInChI=1S/C8H5F3O3S.Li/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;/h1-4H,(H,12,13,14);/q;+1/p-1
InChIKeyCOSCCOJNMRECQA-UHFFFAOYSA-M
MW244.12 g/mol
LogP-0.87
Rot. Bonds2

About lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate

lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate (PubChem CID 87648638) has the molecular formula C8H4F3LiO3S and a molecular weight of 244.12 g/mol. Its IUPAC name is lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate.

Molecular Properties

Compound Namelithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate
PubChem CID87648638
Molecular FormulaC8H4F3LiO3S
Molecular Weight244.12 g/mol
Exact Mass244.00
IUPAC Namelithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)=C(F)F)cc1.[Li+]
InChIInChI=1S/C8H5F3O3S.Li/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;/h1-4H,(H,12,13,14);/q;+1/p-1
InChIKeyCOSCCOJNMRECQA-UHFFFAOYSA-M
XLogP-0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 5-0.87
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

magnesium 4-sulfonatobenzoate
CID 162314428
lithium 4-carboxybenzenesulfonate
CID 175581947
4-(1,2,2-trifluoroethenyl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 89334005
dipotassium;4-sulfonatobenzoate
CID 112758441
sodium 4-prop-1-en-2-ylbenzenesulfonate
CID 23696519
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601

Frequently Asked Questions

What is the IUPAC name of lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate?
The IUPAC name of lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate (CID 87648638) is lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate.
What is the SMILES notation for lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate?
The canonical SMILES for lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)=C(F)F)cc1.[Li+].
What is the InChIKey of lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate?
The InChIKey is COSCCOJNMRECQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O3S.Li/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14;/h1-4H,(H,12,13,14);/q;+1/p-1.
What are the key properties of lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate?
lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate has a molecular weight of 244.12 g/mol, XLogP of -0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(1,2,2-trifluoroethenyl)benzenesulfonate is sourced from PubChem (CID 87648638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).