5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid

C16H21FO4 — CID 91525582

IUPAC5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid
SMILES[3H]C(CCC)C(CCC)OC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H21FO4/c1-3-5-7-12(6-4-2)21-16(20)13-9-8-11(17)10-14(13)15(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19)/i7T
InChIKeyUQARLVVTVTWXHU-HKNMUYPKSA-N
MW298.35 g/mol
LogP4.04
Rot. Bonds8

About 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid

5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid (PubChem CID 91525582) has the molecular formula C16H21FO4 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid
PubChem CID91525582
Molecular FormulaC16H21FO4
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid
SMILES[3H]C(CCC)C(CCC)OC(=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H21FO4/c1-3-5-7-12(6-4-2)21-16(20)13-9-8-11(17)10-14(13)15(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19)/i7T
InChIKeyUQARLVVTVTWXHU-HKNMUYPKSA-N
XLogP4.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid (CID 91525582) is 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid is [3H]C(CCC)C(CCC)OC(=O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid?
The InChIKey is UQARLVVTVTWXHU-HKNMUYPKSA-N. The full InChI is InChI=1S/C16H21FO4/c1-3-5-7-12(6-4-2)21-16(20)13-9-8-11(17)10-14(13)15(18)19/h8-10,12H,3-7H2,1-2H3,(H,18,19)/i7T.
What are the key properties of 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid?
5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid has a molecular weight of 298.35 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 91525582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).