5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol

C22H17F21OS2 — CID 102066230

IUPAC5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSc1ccc(OCCCCCS)cc1
InChIInChI=1S/C22H17F21OS2/c23-13(24,10-46-12-6-4-11(5-7-12)44-8-2-1-3-9-45)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-7,45H,1-3,8-10H2
InChIKeyLELMNBNMMQHEKH-UHFFFAOYSA-N
MW760.47 g/mol
LogP10.54
Rot. Bonds17

About 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol

5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol (PubChem CID 102066230) has the molecular formula C22H17F21OS2 and a molecular weight of 760.47 g/mol. Its IUPAC name is 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol.

Molecular Properties

Compound Name5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol
PubChem CID102066230
Molecular FormulaC22H17F21OS2
Molecular Weight760.47 g/mol
Exact Mass760.04
IUPAC Name5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSc1ccc(OCCCCCS)cc1
InChIInChI=1S/C22H17F21OS2/c23-13(24,10-46-12-6-4-11(5-7-12)44-8-2-1-3-9-45)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-7,45H,1-3,8-10H2
InChIKeyLELMNBNMMQHEKH-UHFFFAOYSA-N
XLogP10.54
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.47
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol with MolForge

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Related Compounds

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-tetradecoxybenzene
CID 102327687
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfanylbenzene
CID 54588099
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
CID 16744834
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
CID 101110834
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
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
2,4-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]-2,4-disulfido-1,3,2,4-dithiadiphosphetane-2,4-diium
CID 102181116
1-bromo-4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzene
CID 98455863
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononylsulfanyl)phenol
CID 10391986

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol?
The IUPAC name of 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol (CID 102066230) is 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol.
What is the SMILES notation for 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol?
The canonical SMILES for 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSc1ccc(OCCCCCS)cc1.
What is the InChIKey of 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol?
The InChIKey is LELMNBNMMQHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F21OS2/c23-13(24,10-46-12-6-4-11(5-7-12)44-8-2-1-3-9-45)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h4-7,45H,1-3,8-10H2.
What are the key properties of 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol?
5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol has a molecular weight of 760.47 g/mol, XLogP of 10.54, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecylsulfanyl)phenoxy]pentane-1-thiol is sourced from PubChem (CID 102066230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).