3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid

C31H28F26O2 — CID 101393273

IUPAC3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C31H28F26O2/c32-20(33,22(36,37)24(40,41)26(44,45)28(48,49)30(52,53)54)13-7-3-1-5-9-16-11-12-18(19(58)59)15-17(16)10-6-2-4-8-14-21(34,35)23(38,39)25(42,43)27(46,47)29(50,51)31(55,56)57/h11-12,15H,1-10,13-14H2,(H,58,59)
InChIKeyCONMLHANRRAWSN-UHFFFAOYSA-N
MW926.51 g/mol
LogP13.85
Rot. Bonds23

About 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid

3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid (PubChem CID 101393273) has the molecular formula C31H28F26O2 and a molecular weight of 926.51 g/mol. Its IUPAC name is 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid.

Molecular Properties

Compound Name3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
PubChem CID101393273
Molecular FormulaC31H28F26O2
Molecular Weight926.51 g/mol
Exact Mass926.17
IUPAC Name3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
SMILESO=C(O)c1ccc(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C31H28F26O2/c32-20(33,22(36,37)24(40,41)26(44,45)28(48,49)30(52,53)54)13-7-3-1-5-9-16-11-12-18(19(58)59)15-17(16)10-6-2-4-8-14-21(34,35)23(38,39)25(42,43)27(46,47)29(50,51)31(55,56)57/h11-12,15H,1-10,13-14H2,(H,58,59)
InChIKeyCONMLHANRRAWSN-UHFFFAOYSA-N
XLogP13.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.51
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
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24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid?
The IUPAC name of 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid (CID 101393273) is 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid.
What is the SMILES notation for 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid?
The canonical SMILES for 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid is O=C(O)c1ccc(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCCCCC(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-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid?
The InChIKey is CONMLHANRRAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F26O2/c32-20(33,22(36,37)24(40,41)26(44,45)28(48,49)30(52,53)54)13-7-3-1-5-9-16-11-12-18(19(58)59)15-17(16)10-6-2-4-8-14-21(34,35)23(38,39)25(42,43)27(46,47)29(50,51)31(55,56)57/h11-12,15H,1-10,13-14H2,(H,58,59).
What are the key properties of 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid?
3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid has a molecular weight of 926.51 g/mol, XLogP of 13.85, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid is sourced from PubChem (CID 101393273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).