(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate

C13H8F13NO5S2 — CID 57352625

IUPAC(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
SMILESO=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H8F13NO5S2/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(30,31)27-6-32-33(28,29)7-4-2-1-3-5-7/h1-5,27H,6H2
InChIKeyQCQCNZBNLCELHL-UHFFFAOYSA-N
MW569.32 g/mol
LogP3.97
Rot. Bonds10

About (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate

(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate (PubChem CID 57352625) has the molecular formula C13H8F13NO5S2 and a molecular weight of 569.32 g/mol. Its IUPAC name is (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate.

Molecular Properties

Compound Name(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
PubChem CID57352625
Molecular FormulaC13H8F13NO5S2
Molecular Weight569.32 g/mol
Exact Mass568.96
IUPAC Name(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate
SMILESO=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H8F13NO5S2/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(30,31)27-6-32-33(28,29)7-4-2-1-3-5-7/h1-5,27H,6H2
InChIKeyQCQCNZBNLCELHL-UHFFFAOYSA-N
XLogP3.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate?
The IUPAC name of (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate (CID 57352625) is (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate.
What is the SMILES notation for (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate?
The canonical SMILES for (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate is O=S(=O)(OCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate?
The InChIKey is QCQCNZBNLCELHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO5S2/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)34(30,31)27-6-32-33(28,29)7-4-2-1-3-5-7/h1-5,27H,6H2.
What are the key properties of (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate?
(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate has a molecular weight of 569.32 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)methyl benzenesulfonate is sourced from PubChem (CID 57352625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).