sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid

C12H19NaO7S2 — CID 175221550

IUPACsodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid
SMILESCC#CC(CC)(OC(C#CC)(CC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H18O7S2.Na.H/c1-5-9-11(7-3,20(13,14)15)19-12(8-4,10-6-2)21(16,17)18;;/h7-8H2,1-4H3,(H,13,14,15)(H,16,17,18);;/q;+1;-1
InChIKeyFHPVQKGHVNKBOC-UHFFFAOYSA-N
MW362.40 g/mol
LogP-1.85
Rot. Bonds6

About sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid

sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid (PubChem CID 175221550) has the molecular formula C12H19NaO7S2 and a molecular weight of 362.40 g/mol. Its IUPAC name is sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid
PubChem CID175221550
Molecular FormulaC12H19NaO7S2
Molecular Weight362.40 g/mol
Exact Mass362.05
IUPAC Namesodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid
SMILESCC#CC(CC)(OC(C#CC)(CC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H18O7S2.Na.H/c1-5-9-11(7-3,20(13,14)15)19-12(8-4,10-6-2)21(16,17)18;;/h7-8H2,1-4H3,(H,13,14,15)(H,16,17,18);;/q;+1;-1
InChIKeyFHPVQKGHVNKBOC-UHFFFAOYSA-N
XLogP-1.85
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174986471

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid?
The IUPAC name of sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid (CID 175221550) is sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid?
The canonical SMILES for sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid is CC#CC(CC)(OC(C#CC)(CC)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid?
The InChIKey is FHPVQKGHVNKBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S2.Na.H/c1-5-9-11(7-3,20(13,14)15)19-12(8-4,10-6-2)21(16,17)18;;/h7-8H2,1-4H3,(H,13,14,15)(H,16,17,18);;/q;+1;-1.
What are the key properties of sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid?
sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid has a molecular weight of 362.40 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-(3-sulfohex-4-yn-3-yloxy)hex-4-yne-3-sulfonic acid is sourced from PubChem (CID 175221550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).