3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid

C37H27F39O5 — CID 101023715

IUPAC3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C37H27F39O5/c38-20(39,23(44,45)26(50,51)29(56,57)32(62,63)35(68,69)70)7-1-4-10-79-16-13-15(19(77)78)14-17(80-11-5-2-8-21(40,41)24(46,47)27(52,53)30(58,59)33(64,65)36(71,72)73)18(16)81-12-6-3-9-22(42,43)25(48,49)28(54,55)31(60,61)34(66,67)37(74,75)76/h13-14H,1-12H2,(H,77,78)
InChIKeyDTKASBPCKSUJKY-UHFFFAOYSA-N
MW1292.54 g/mol
LogP17.25
Rot. Bonds31

About 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid

3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid (PubChem CID 101023715) has the molecular formula C37H27F39O5 and a molecular weight of 1292.54 g/mol. Its IUPAC name is 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
PubChem CID101023715
Molecular FormulaC37H27F39O5
Molecular Weight1292.54 g/mol
Exact Mass1292.12
IUPAC Name3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
SMILESO=C(O)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C37H27F39O5/c38-20(39,23(44,45)26(50,51)29(56,57)32(62,63)35(68,69)70)7-1-4-10-79-16-13-15(19(77)78)14-17(80-11-5-2-8-21(40,41)24(46,47)27(52,53)30(58,59)33(64,65)36(71,72)73)18(16)81-12-6-3-9-22(42,43)25(48,49)28(54,55)31(60,61)34(66,67)37(74,75)76/h13-14H,1-12H2,(H,77,78)
InChIKeyDTKASBPCKSUJKY-UHFFFAOYSA-N
XLogP17.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.54
LogP ≤ 517.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid?
The IUPAC name of 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid (CID 101023715) is 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid.
What is the SMILES notation for 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid?
The canonical SMILES for 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid is O=C(O)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid?
The InChIKey is DTKASBPCKSUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F39O5/c38-20(39,23(44,45)26(50,51)29(56,57)32(62,63)35(68,69)70)7-1-4-10-79-16-13-15(19(77)78)14-17(80-11-5-2-8-21(40,41)24(46,47)27(52,53)30(58,59)33(64,65)36(71,72)73)18(16)81-12-6-3-9-22(42,43)25(48,49)28(54,55)31(60,61)34(66,67)37(74,75)76/h13-14H,1-12H2,(H,77,78).
What are the key properties of 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid?
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid has a molecular weight of 1292.54 g/mol, XLogP of 17.25, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid is sourced from PubChem (CID 101023715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).