1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol

C19H23F17O4S — CID 130303658

IUPAC1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol
SMILESCCOC(COCC(O)COC)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/C19H23F17O4S/c1-3-40-11(8-39-7-10(37)6-38-2)9-41-5-4-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10-11,37H,3-9H2,1-2H3
InChIKeyOLBPEYXSMCNXMV-UHFFFAOYSA-N
MW670.42 g/mol
LogP6.55
Rot. Bonds19

About 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol

1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol (PubChem CID 130303658) has the molecular formula C19H23F17O4S and a molecular weight of 670.42 g/mol. Its IUPAC name is 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol
PubChem CID130303658
Molecular FormulaC19H23F17O4S
Molecular Weight670.42 g/mol
Exact Mass670.10
IUPAC Name1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol
SMILESCCOC(COCC(O)COC)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/C19H23F17O4S/c1-3-40-11(8-39-7-10(37)6-38-2)9-41-5-4-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10-11,37H,3-9H2,1-2H3
InChIKeyOLBPEYXSMCNXMV-UHFFFAOYSA-N
XLogP6.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.42
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol (CID 130303658) is 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol is CCOC(COCC(O)COC)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-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol?
The InChIKey is OLBPEYXSMCNXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F17O4S/c1-3-40-11(8-39-7-10(37)6-38-2)9-41-5-4-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10-11,37H,3-9H2,1-2H3.
What are the key properties of 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol?
1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol has a molecular weight of 670.42 g/mol, XLogP of 6.55, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 130303658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).