9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate

C56H57F3O9S — CID 158378104

IUPAC9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCCCCC1(CCCCC)c2ccccc2-c2cc(C(=O)O)ccc21.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2C)c1.COC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C25H32O2.C16H13F3O5S.C15H12O2/c1-3-5-7-11-17-25(16-10-6-4-2)22-13-9-8-12-20(22)21-18-19(24(26)27)14-15-23(21)25;1-10-5-3-4-6-12(10)13-9-11(15(20)23-2)7-8-14(13)24-25(21,22)16(17,18)19;1-17-15(16)12-7-6-11-8-10-4-2-3-5-13(10)14(11)9-12/h8-9,12-15,18H,3-7,10-11,16-17H2,1-2H3,(H,26,27);3-9H,1-2H3;2-7,9H,8H2,1H3
InChIKeyGVLIUVUZHOMDTA-UHFFFAOYSA-N
MW963.12 g/mol
LogP13.92
Rot. Bonds15

About 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate

9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158378104) has the molecular formula C56H57F3O9S and a molecular weight of 963.12 g/mol. Its IUPAC name is 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158378104
Molecular FormulaC56H57F3O9S
Molecular Weight963.12 g/mol
Exact Mass962.37
IUPAC Name9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCCCCCC1(CCCCC)c2ccccc2-c2cc(C(=O)O)ccc21.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2C)c1.COC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C25H32O2.C16H13F3O5S.C15H12O2/c1-3-5-7-11-17-25(16-10-6-4-2)22-13-9-8-12-20(22)21-18-19(24(26)27)14-15-23(21)25;1-10-5-3-4-6-12(10)13-9-11(15(20)23-2)7-8-14(13)24-25(21,22)16(17,18)19;1-17-15(16)12-7-6-11-8-10-4-2-3-5-13(10)14(11)9-12/h8-9,12-15,18H,3-7,10-11,16-17H2,1-2H3,(H,26,27);3-9H,1-2H3;2-7,9H,8H2,1H3
InChIKeyGVLIUVUZHOMDTA-UHFFFAOYSA-N
XLogP13.92
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
9,9-di(docosyl)fluorene
CID 22568526
9,9-didecylfluorene
CID 5135289
2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene
CID 86694795
9,9-didodecyl-N-[4-(9H-fluoren-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 160836885

Frequently Asked Questions

What is the IUPAC name of 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158378104) is 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate is CCCCCCC1(CCCCC)c2ccccc2-c2cc(C(=O)O)ccc21.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2C)c1.COC(=O)c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GVLIUVUZHOMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2.C16H13F3O5S.C15H12O2/c1-3-5-7-11-17-25(16-10-6-4-2)22-13-9-8-12-20(22)21-18-19(24(26)27)14-15-23(21)25;1-10-5-3-4-6-12(10)13-9-11(15(20)23-2)7-8-14(13)24-25(21,22)16(17,18)19;1-17-15(16)12-7-6-11-8-10-4-2-3-5-13(10)14(11)9-12/h8-9,12-15,18H,3-7,10-11,16-17H2,1-2H3,(H,26,27);3-9H,1-2H3;2-7,9H,8H2,1H3.
What are the key properties of 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate?
9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 963.12 g/mol, XLogP of 13.92, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-9-pentylfluorene-3-carboxylic acid;methyl 9H-fluorene-3-carboxylate;methyl 3-(2-methylphenyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158378104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).