lithium;propane-1-sulfonic acid;prop-2-enoylazanide

C6H12LiNO4S — CID 160905808

IUPAClithium;propane-1-sulfonic acid;prop-2-enoylazanide
SMILESC=CC([NH-])=O.CCCS(=O)(=O)O.[Li+]
InChIInChI=1S/C3H5NO.C3H8O3S.Li/c1-2-3(4)5;1-2-3-7(4,5)6;/h2H,1H2,(H2,4,5);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1
InChIKeySQCVVPVHRZHWLO-UHFFFAOYSA-M
MW201.17 g/mol
LogP-1.96
Rot. Bonds3

About lithium;propane-1-sulfonic acid;prop-2-enoylazanide

lithium;propane-1-sulfonic acid;prop-2-enoylazanide (PubChem CID 160905808) has the molecular formula C6H12LiNO4S and a molecular weight of 201.17 g/mol. Its IUPAC name is lithium;propane-1-sulfonic acid;prop-2-enoylazanide.

Molecular Properties

Compound Namelithium;propane-1-sulfonic acid;prop-2-enoylazanide
PubChem CID160905808
Molecular FormulaC6H12LiNO4S
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Namelithium;propane-1-sulfonic acid;prop-2-enoylazanide
SMILESC=CC([NH-])=O.CCCS(=O)(=O)O.[Li+]
InChIInChI=1S/C3H5NO.C3H8O3S.Li/c1-2-3(4)5;1-2-3-7(4,5)6;/h2H,1H2,(H2,4,5);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1
InChIKeySQCVVPVHRZHWLO-UHFFFAOYSA-M
XLogP-1.96
TPSA95.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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;propane-1-sulfonic acid;prop-2-enoylazanide?
The IUPAC name of lithium;propane-1-sulfonic acid;prop-2-enoylazanide (CID 160905808) is lithium;propane-1-sulfonic acid;prop-2-enoylazanide.
What is the SMILES notation for lithium;propane-1-sulfonic acid;prop-2-enoylazanide?
The canonical SMILES for lithium;propane-1-sulfonic acid;prop-2-enoylazanide is C=CC([NH-])=O.CCCS(=O)(=O)O.[Li+].
What is the InChIKey of lithium;propane-1-sulfonic acid;prop-2-enoylazanide?
The InChIKey is SQCVVPVHRZHWLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO.C3H8O3S.Li/c1-2-3(4)5;1-2-3-7(4,5)6;/h2H,1H2,(H2,4,5);2-3H2,1H3,(H,4,5,6);/q;;+1/p-1.
What are the key properties of lithium;propane-1-sulfonic acid;prop-2-enoylazanide?
lithium;propane-1-sulfonic acid;prop-2-enoylazanide has a molecular weight of 201.17 g/mol, XLogP of -1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;propane-1-sulfonic acid;prop-2-enoylazanide is sourced from PubChem (CID 160905808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).