[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate

C31H17F17O2S — CID 89297080

IUPAC[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate
SMILESO=C(Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H17F17O2S/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)13-14-51-19-11-9-18(10-12-19)50-23(49)22-20-7-3-1-5-16(20)15-17-6-2-4-8-21(17)22/h1-12,15H,13-14H2
InChIKeyHXNJHNTUPFWKLO-UHFFFAOYSA-N
MW776.51 g/mol
LogP11.70
Rot. Bonds12

About [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate

[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate (PubChem CID 89297080) has the molecular formula C31H17F17O2S and a molecular weight of 776.51 g/mol. Its IUPAC name is [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate
PubChem CID89297080
Molecular FormulaC31H17F17O2S
Molecular Weight776.51 g/mol
Exact Mass776.07
IUPAC Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate
SMILESO=C(Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H17F17O2S/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)13-14-51-19-11-9-18(10-12-19)50-23(49)22-20-7-3-1-5-16(20)15-17-6-2-4-8-21(17)22/h1-12,15H,13-14H2
InChIKeyHXNJHNTUPFWKLO-UHFFFAOYSA-N
XLogP11.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.51
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate 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 [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate?
The IUPAC name of [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate (CID 89297080) is [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate.
What is the SMILES notation for [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate?
The canonical SMILES for [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate is O=C(Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate?
The InChIKey is HXNJHNTUPFWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F17O2S/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)13-14-51-19-11-9-18(10-12-19)50-23(49)22-20-7-3-1-5-16(20)15-17-6-2-4-8-21(17)22/h1-12,15H,13-14H2.
What are the key properties of [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate?
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate has a molecular weight of 776.51 g/mol, XLogP of 11.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl] anthracene-9-carboxylate is sourced from PubChem (CID 89297080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).