lithium 3-(4-ethenylphenyl)propane-1-sulfonate

C11H13LiO3S — CID 58983822

IUPAClithium 3-(4-ethenylphenyl)propane-1-sulfonate
SMILESC=Cc1ccc(CCCS(=O)(=O)[O-])cc1.[Li+]
InChIInChI=1S/C11H14O3S.Li/c1-2-10-5-7-11(8-6-10)4-3-9-15(12,13)14;/h2,5-8H,1,3-4,9H2,(H,12,13,14);/q;+1/p-1
InChIKeyQQQMXTZTQVNLFJ-UHFFFAOYSA-M
MW232.23 g/mol
LogP-1.19
Rot. Bonds5

About lithium 3-(4-ethenylphenyl)propane-1-sulfonate

lithium 3-(4-ethenylphenyl)propane-1-sulfonate (PubChem CID 58983822) has the molecular formula C11H13LiO3S and a molecular weight of 232.23 g/mol. Its IUPAC name is lithium 3-(4-ethenylphenyl)propane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-(4-ethenylphenyl)propane-1-sulfonate
PubChem CID58983822
Molecular FormulaC11H13LiO3S
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namelithium 3-(4-ethenylphenyl)propane-1-sulfonate
SMILESC=Cc1ccc(CCCS(=O)(=O)[O-])cc1.[Li+]
InChIInChI=1S/C11H14O3S.Li/c1-2-10-5-7-11(8-6-10)4-3-9-15(12,13)14;/h2,5-8H,1,3-4,9H2,(H,12,13,14);/q;+1/p-1
InChIKeyQQQMXTZTQVNLFJ-UHFFFAOYSA-M
XLogP-1.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.19
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

Phenylmethylsulfonyl Fluoride
CID 4784
Benzylsulfonic acid
CID 7532
Benzenemethanesulfonamide
CID 78318
Phenylmethanesulfonyl chloride
CID 74740
Phenylmethanesulfinic acid
CID 3311411
alpha-(Methylsulphonyl)toluene
CID 76562
Potassium Xylenesulfonate
CID 23689308
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
N-Benzylsulfonylhydroxylamin
CID 23645541
Benzeneethanesulfonamide
CID 204808
Sodium benzylsulfonate
CID 23668604
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327

Frequently Asked Questions

What is the IUPAC name of lithium 3-(4-ethenylphenyl)propane-1-sulfonate?
The IUPAC name of lithium 3-(4-ethenylphenyl)propane-1-sulfonate (CID 58983822) is lithium 3-(4-ethenylphenyl)propane-1-sulfonate.
What is the SMILES notation for lithium 3-(4-ethenylphenyl)propane-1-sulfonate?
The canonical SMILES for lithium 3-(4-ethenylphenyl)propane-1-sulfonate is C=Cc1ccc(CCCS(=O)(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 3-(4-ethenylphenyl)propane-1-sulfonate?
The InChIKey is QQQMXTZTQVNLFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3S.Li/c1-2-10-5-7-11(8-6-10)4-3-9-15(12,13)14;/h2,5-8H,1,3-4,9H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of lithium 3-(4-ethenylphenyl)propane-1-sulfonate?
lithium 3-(4-ethenylphenyl)propane-1-sulfonate has a molecular weight of 232.23 g/mol, XLogP of -1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(4-ethenylphenyl)propane-1-sulfonate is sourced from PubChem (CID 58983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).