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

C41H67F17O2S — CID 164885310

IUPAC1-(2-dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)COCC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H67F17O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32(25-23-21-19-17-14-12-10-8-6-4-2)29-60-30-33(59)31-61-28-27-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h32-33,59H,3-31H2,1-2H3
InChIKeyPKGTVXNXUSHYDQ-UHFFFAOYSA-N
MW947.02 g/mol
LogP16.51
Rot. Bonds39

About 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

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 (PubChem CID 164885310) has the molecular formula C41H67F17O2S and a molecular weight of 947.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
PubChem CID164885310
Molecular FormulaC41H67F17O2S
Molecular Weight947.02 g/mol
Exact Mass946.46
IUPAC Name1-(2-dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)COCC(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C41H67F17O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32(25-23-21-19-17-14-12-10-8-6-4-2)29-60-30-33(59)31-61-28-27-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h32-33,59H,3-31H2,1-2H3
InChIKeyPKGTVXNXUSHYDQ-UHFFFAOYSA-N
XLogP16.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.02
LogP ≤ 516.51
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'}

Analyze 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 with MolForge

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Related Compounds

1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-(2-Ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 87968898
4,5,5,5-Tetrafluoro-1-(4,5,5,5-tetrafluoro-2-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)pentan-2-ol;5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexan-1-ol;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-thiol
CID 91116002
1-(2-Ethylhexoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propan-2-ol
CID 15770657
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
2-Decoxy-3-(2-methylundecylsulfanyl)propan-1-ol
CID 15839506
1-(1-Cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol
CID 21424017
3-(6-Cyclohexylhexylsulfanyl)-2-decoxypropan-1-ol
CID 21847573
3-(8-Cyclohexyloctylsulfanyl)-2-decoxypropan-1-ol
CID 21847596
3-(12-Cyclohexyldodecylsulfanyl)-2-decoxypropan-1-ol
CID 21847618
3-(5-Cyclohexylpentylsulfanyl)-2-decoxypropan-1-ol
CID 21847620
3-(10-Cyclohexyldecylsulfanyl)-2-decoxypropan-1-ol
CID 21847641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)COCC(O)CSCCC(F)(F)C(F)(F)C(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-dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol?
The InChIKey is PKGTVXNXUSHYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67F17O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32(25-23-21-19-17-14-12-10-8-6-4-2)29-60-30-33(59)31-61-28-27-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h32-33,59H,3-31H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 947.02 g/mol, XLogP of 16.51, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164885310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).