sodium;hydride;prop-2-ynyl propane-1-sulfonate

C6H11NaO3S — CID 175482201

IUPACsodium;hydride;prop-2-ynyl propane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCC.[H-].[Na+]
InChIInChI=1S/C6H10O3S.Na.H/c1-3-5-9-10(7,8)6-4-2;;/h1H,4-6H2,2H3;;/q;+1;-1
InChIKeyQOQZIJADRNQNDO-UHFFFAOYSA-N
MW186.21 g/mol
LogP-2.51
Rot. Bonds4

About sodium;hydride;prop-2-ynyl propane-1-sulfonate

sodium;hydride;prop-2-ynyl propane-1-sulfonate (PubChem CID 175482201) has the molecular formula C6H11NaO3S and a molecular weight of 186.21 g/mol. Its IUPAC name is sodium;hydride;prop-2-ynyl propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;prop-2-ynyl propane-1-sulfonate
PubChem CID175482201
Molecular FormulaC6H11NaO3S
Molecular Weight186.21 g/mol
Exact Mass186.03
IUPAC Namesodium;hydride;prop-2-ynyl propane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCC.[H-].[Na+]
InChIInChI=1S/C6H10O3S.Na.H/c1-3-5-9-10(7,8)6-4-2;;/h1H,4-6H2,2H3;;/q;+1;-1
InChIKeyQOQZIJADRNQNDO-UHFFFAOYSA-N
XLogP-2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methane;prop-2-ynyl ethanesulfonate;sulfur trioxide
CID 159732320
prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
CID 89235767
prop-2-ynyl 5-methylsulfonyloxypentane-1-sulfonate
CID 89235340
prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
CID 89235549
prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
CID 89235407
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
propylsulfonyl propane-1-sulfonate
CID 11031687
prop-2-ynoxysulfonylmethyl propanoate
CID 89235494
sodium;hydride;trimethylsilyl propane-1-sulfonate
CID 173422421
prop-2-ynyl 2-(4-methylphenyl)sulfonylethanesulfonate
CID 89235594
6-prop-2-ynoxysulfonylhexyl acetate
CID 89235274
prop-2-ynyl dimethoxyphosphorylmethanesulfonate
CID 89235567

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;prop-2-ynyl propane-1-sulfonate?
The IUPAC name of sodium;hydride;prop-2-ynyl propane-1-sulfonate (CID 175482201) is sodium;hydride;prop-2-ynyl propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;prop-2-ynyl propane-1-sulfonate?
The canonical SMILES for sodium;hydride;prop-2-ynyl propane-1-sulfonate is C#CCOS(=O)(=O)CCC.[H-].[Na+].
What is the InChIKey of sodium;hydride;prop-2-ynyl propane-1-sulfonate?
The InChIKey is QOQZIJADRNQNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S.Na.H/c1-3-5-9-10(7,8)6-4-2;;/h1H,4-6H2,2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;prop-2-ynyl propane-1-sulfonate?
sodium;hydride;prop-2-ynyl propane-1-sulfonate has a molecular weight of 186.21 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;prop-2-ynyl propane-1-sulfonate is sourced from PubChem (CID 175482201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).