lithium N,N-bis(prop-2-ynyl)sulfamate

C6H6LiNO3S — CID 139534729

IUPAClithium N,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H7NO3S.Li/c1-3-5-7(6-4-2)11(8,9)10;/h1-2H,5-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyCEYNUTXDVFWEKP-UHFFFAOYSA-M
MW179.13 g/mol
LogP-3.98
Rot. Bonds3

About lithium N,N-bis(prop-2-ynyl)sulfamate

lithium N,N-bis(prop-2-ynyl)sulfamate (PubChem CID 139534729) has the molecular formula C6H6LiNO3S and a molecular weight of 179.13 g/mol. Its IUPAC name is lithium N,N-bis(prop-2-ynyl)sulfamate.

Molecular Properties

Compound Namelithium N,N-bis(prop-2-ynyl)sulfamate
PubChem CID139534729
Molecular FormulaC6H6LiNO3S
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Namelithium N,N-bis(prop-2-ynyl)sulfamate
SMILESC#CCN(CC#C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H7NO3S.Li/c1-3-5-7(6-4-2)11(8,9)10;/h1-2H,5-6H2,(H,8,9,10);/q;+1/p-1
InChIKeyCEYNUTXDVFWEKP-UHFFFAOYSA-M
XLogP-3.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N,N-bis(prop-2-ynyl)sulfamate?
The IUPAC name of lithium N,N-bis(prop-2-ynyl)sulfamate (CID 139534729) is lithium N,N-bis(prop-2-ynyl)sulfamate.
What is the SMILES notation for lithium N,N-bis(prop-2-ynyl)sulfamate?
The canonical SMILES for lithium N,N-bis(prop-2-ynyl)sulfamate is C#CCN(CC#C)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N,N-bis(prop-2-ynyl)sulfamate?
The InChIKey is CEYNUTXDVFWEKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.Li/c1-3-5-7(6-4-2)11(8,9)10;/h1-2H,5-6H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of lithium N,N-bis(prop-2-ynyl)sulfamate?
lithium N,N-bis(prop-2-ynyl)sulfamate has a molecular weight of 179.13 g/mol, XLogP of -3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N,N-bis(prop-2-ynyl)sulfamate is sourced from PubChem (CID 139534729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).