5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid

C31H27F25O5 — CID 101262473

IUPAC5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C31H27F25O5/c32-20(33,10-8-6-4-2-1-3-5-7-9-11-61-17-13-15(18(57)58)12-16(14-17)19(59)60)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)28(48,49)29(50,51)30(52,53)31(54,55)56/h12-14H,1-11H2,(H,57,58)(H,59,60)
InChIKeyFEZFYTFRRWWTGW-UHFFFAOYSA-N
MW954.50 g/mol
LogP12.91
Rot. Bonds25

About 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid

5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid (PubChem CID 101262473) has the molecular formula C31H27F25O5 and a molecular weight of 954.50 g/mol. Its IUPAC name is 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
PubChem CID101262473
Molecular FormulaC31H27F25O5
Molecular Weight954.50 g/mol
Exact Mass954.15
IUPAC Name5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1
InChIInChI=1S/C31H27F25O5/c32-20(33,10-8-6-4-2-1-3-5-7-9-11-61-17-13-15(18(57)58)12-16(14-17)19(59)60)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)28(48,49)29(50,51)30(52,53)31(54,55)56/h12-14H,1-11H2,(H,57,58)(H,59,60)
InChIKeyFEZFYTFRRWWTGW-UHFFFAOYSA-N
XLogP12.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.50
LogP ≤ 512.91
H-Bond Donors ≤ 52
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 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
CID 52911532
[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
CID 16744183
[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
CID 15790438
3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
CID 101393273
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
CID 177493979
2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-oxoacetaldehyde
CID 11786820
10-[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methoxy]decane-1-thiol
CID 16744834
3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
CID 159952036
[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate
CID 101018205

Frequently Asked Questions

What is the IUPAC name of 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid (CID 101262473) is 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)O)c1.
What is the InChIKey of 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is FEZFYTFRRWWTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F25O5/c32-20(33,10-8-6-4-2-1-3-5-7-9-11-61-17-13-15(18(57)58)12-16(14-17)19(59)60)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)28(48,49)29(50,51)30(52,53)31(54,55)56/h12-14H,1-11H2,(H,57,58)(H,59,60).
What are the key properties of 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid?
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 954.50 g/mol, XLogP of 12.91, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101262473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).