4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol

C15H9F15OS — CID 10391986

IUPAC4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
SMILESOc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H9F15OS/c16-9(17,5-6-32-8-3-1-7(31)2-4-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5-6H2
InChIKeyYJHMAPQWHGZAMA-UHFFFAOYSA-N
MW522.27 g/mol
LogP7.25
Rot. Bonds9

About 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol

4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol (PubChem CID 10391986) has the molecular formula C15H9F15OS and a molecular weight of 522.27 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
PubChem CID10391986
Molecular FormulaC15H9F15OS
Molecular Weight522.27 g/mol
Exact Mass522.01
IUPAC Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
SMILESOc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H9F15OS/c16-9(17,5-6-32-8-3-1-7(31)2-4-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5-6H2
InChIKeyYJHMAPQWHGZAMA-UHFFFAOYSA-N
XLogP7.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.27
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-difluorobutylsulfanyl)phenol
CID 84683808
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041
2-bromo-1-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]butan-1-one
CID 87666695
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-tetradecoxybenzene
CID 102327687
1,6,11-tris[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]sulfonyl]-1,6,11-triazacyclopentadecane
CID 102403580
[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 132502044
2-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)benzaldehyde
CID 164571022
benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)
CID 87329635
4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
CID 22465771
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline
CID 132556432
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenol
CID 18448872

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol (CID 10391986) is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol.
What is the SMILES notation for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol is Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol?
The InChIKey is YJHMAPQWHGZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F15OS/c16-9(17,5-6-32-8-3-1-7(31)2-4-8)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4,31H,5-6H2.
What are the key properties of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol?
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol has a molecular weight of 522.27 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol is sourced from PubChem (CID 10391986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).