sodium 1,1,1-trifluorononane-2-sulfonate

C9H16F3NaO3S — CID 139974263

IUPACsodium 1,1,1-trifluorononane-2-sulfonate
SMILESCCCCCCCC(C(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H17F3O3S.Na/c1-2-3-4-5-6-7-8(9(10,11)12)16(13,14)15;/h8H,2-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyGOEVFURHEBNILC-UHFFFAOYSA-M
MW284.27 g/mol
LogP-0.17
Rot. Bonds7

About sodium 1,1,1-trifluorononane-2-sulfonate

sodium 1,1,1-trifluorononane-2-sulfonate (PubChem CID 139974263) has the molecular formula C9H16F3NaO3S and a molecular weight of 284.27 g/mol. Its IUPAC name is sodium 1,1,1-trifluorononane-2-sulfonate.

Molecular Properties

Compound Namesodium 1,1,1-trifluorononane-2-sulfonate
PubChem CID139974263
Molecular FormulaC9H16F3NaO3S
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Namesodium 1,1,1-trifluorononane-2-sulfonate
SMILESCCCCCCCC(C(F)(F)F)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H17F3O3S.Na/c1-2-3-4-5-6-7-8(9(10,11)12)16(13,14)15;/h8H,2-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyGOEVFURHEBNILC-UHFFFAOYSA-M
XLogP-0.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 1,1,2-trifluorododecane-1-sulfonate
CID 122480987
tridecane-6-sulfonate
CID 140615797
sodium tetradecane-3-sulfonate
CID 23675778
potassium heptacosane-11-sulfonate
CID 175163230
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
sodium 1-methoxytridecane-1-sulfonate
CID 162329111
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-tetradecyltricosyl sulfate
CID 101287685

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1-trifluorononane-2-sulfonate?
The IUPAC name of sodium 1,1,1-trifluorononane-2-sulfonate (CID 139974263) is sodium 1,1,1-trifluorononane-2-sulfonate.
What is the SMILES notation for sodium 1,1,1-trifluorononane-2-sulfonate?
The canonical SMILES for sodium 1,1,1-trifluorononane-2-sulfonate is CCCCCCCC(C(F)(F)F)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1,1-trifluorononane-2-sulfonate?
The InChIKey is GOEVFURHEBNILC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17F3O3S.Na/c1-2-3-4-5-6-7-8(9(10,11)12)16(13,14)15;/h8H,2-7H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1,1,1-trifluorononane-2-sulfonate?
sodium 1,1,1-trifluorononane-2-sulfonate has a molecular weight of 284.27 g/mol, XLogP of -0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1-trifluorononane-2-sulfonate is sourced from PubChem (CID 139974263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).