1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol

C19H27F13O2S — CID 15770657

IUPAC1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol
SMILESCCCCC(CC)COCC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F13O2S/c1-3-5-6-12(4-2)9-34-10-13(33)11-35-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12-13,33H,3-11H2,1-2H3
InChIKeyCKKYJTWRAHPNHD-UHFFFAOYSA-N
MW566.46 g/mol
LogP7.44
Rot. Bonds17

About 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol

1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol (PubChem CID 15770657) has the molecular formula C19H27F13O2S and a molecular weight of 566.46 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol
PubChem CID15770657
Molecular FormulaC19H27F13O2S
Molecular Weight566.46 g/mol
Exact Mass566.15
IUPAC Name1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol
SMILESCCCCC(CC)COCC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F13O2S/c1-3-5-6-12(4-2)9-34-10-13(33)11-35-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12-13,33H,3-11H2,1-2H3
InChIKeyCKKYJTWRAHPNHD-UHFFFAOYSA-N
XLogP7.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 57.44
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'}

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Related Compounds

1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentoxy]propan-2-ol
CID 57709935
1-(2-Ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 87968898
1-(3,4,4,4-Tetrafluoro-3-methylbutyl)sulfanyl-3-(4,5,5,5-tetrafluoro-4-methylpentoxy)propan-2-ol
CID 89295095
1-[3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl-3-[5,6,6,6-tetrafluoro-5-(trifluoromethyl)hexoxy]propan-2-ol
CID 143403484
2-(3,3-Difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol
CID 114224711
1-(1,1,2,2,2-Pentafluoroethoxy)-3-(thian-4-yl)propan-2-ol
CID 164097801
1-(1,1,2,2-Tetrafluoropropoxy)-3-(thian-4-yl)propan-2-ol
CID 164097803
1-(1,1,2,2,4,4,4-Heptafluorobutoxy)-3-(thian-4-yl)propan-2-ol
CID 164097805
3,3,5,5-Tetrafluoro-1-[2-(thian-4-yl)ethoxy]hexan-2-ol
CID 164148475
1-(2-Dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885310
1-(2-Decyltetradecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885311

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol (CID 15770657) is 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol is CCCCC(CC)COCC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol?
The InChIKey is CKKYJTWRAHPNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F13O2S/c1-3-5-6-12(4-2)9-34-10-13(33)11-35-8-7-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h12-13,33H,3-11H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol?
1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol has a molecular weight of 566.46 g/mol, XLogP of 7.44, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol is sourced from PubChem (CID 15770657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).