2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate

C15H17F13NO6S2- — CID 138395022

IUPAC2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F13NO6S2/c1-9(2,7-37(33,34)35)29-8(30)3-5-36(31,32)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,33,34,35)/p-1
InChIKeyRZBHYDQKJKDSNP-UHFFFAOYSA-M
MW618.41 g/mol
LogP3.36
Rot. Bonds13

About 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate

2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate (PubChem CID 138395022) has the molecular formula C15H17F13NO6S2- and a molecular weight of 618.41 g/mol. Its IUPAC name is 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate
PubChem CID138395022
Molecular FormulaC15H17F13NO6S2-
Molecular Weight618.41 g/mol
Exact Mass618.03
IUPAC Name2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H18F13NO6S2/c1-9(2,7-37(33,34)35)29-8(30)3-5-36(31,32)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,33,34,35)/p-1
InChIKeyRZBHYDQKJKDSNP-UHFFFAOYSA-M
XLogP3.36
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate?
The IUPAC name of 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate (CID 138395022) is 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate is CC(C)(CS(=O)(=O)[O-])NC(=O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate?
The InChIKey is RZBHYDQKJKDSNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F13NO6S2/c1-9(2,7-37(33,34)35)29-8(30)3-5-36(31,32)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,33,34,35)/p-1.
What are the key properties of 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate?
2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate has a molecular weight of 618.41 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonate is sourced from PubChem (CID 138395022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).