6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol

C16H7F13O3S — CID 5257306

IUPAC6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol
SMILESO=S(=O)(c1ccc2cc(O)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H7F13O3S/c17-11(18,13(21,22)15(25,26)27)12(19,20)14(23,24)16(28,29)33(31,32)10-4-2-7-5-9(30)3-1-8(7)6-10/h1-6,30H
InChIKeyMPNYAHXZTBKNFK-UHFFFAOYSA-N
MW526.27 g/mol
LogP6.02
Rot. Bonds6

About 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol

6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol (PubChem CID 5257306) has the molecular formula C16H7F13O3S and a molecular weight of 526.27 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol
PubChem CID5257306
Molecular FormulaC16H7F13O3S
Molecular Weight526.27 g/mol
Exact Mass525.99
IUPAC Name6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol
SMILESO=S(=O)(c1ccc2cc(O)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H7F13O3S/c17-11(18,13(21,22)15(25,26)27)12(19,20)14(23,24)16(28,29)33(31,32)10-4-2-7-5-9(30)3-1-8(7)6-10/h1-6,30H
InChIKeyMPNYAHXZTBKNFK-UHFFFAOYSA-N
XLogP6.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.27
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol (CID 5257306) is 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol is O=S(=O)(c1ccc2cc(O)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol?
The InChIKey is MPNYAHXZTBKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F13O3S/c17-11(18,13(21,22)15(25,26)27)12(19,20)14(23,24)16(28,29)33(31,32)10-4-2-7-5-9(30)3-1-8(7)6-10/h1-6,30H.
What are the key properties of 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol?
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol has a molecular weight of 526.27 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)naphthalen-2-ol is sourced from PubChem (CID 5257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).