4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid

C14H13F5O8S — CID 134481667

IUPAC4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H13F5O8S/c15-13(16,7-27-28(24,25)14(17,18)19)4-1-5-26-8-2-3-9(11(20)21)10(6-8)12(22)23/h2-3,6H,1,4-5,7H2,(H,20,21)(H,22,23)
InChIKeyYCCNATCUGGHJBV-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.74
Rot. Bonds10

About 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid

4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid (PubChem CID 134481667) has the molecular formula C14H13F5O8S and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid
PubChem CID134481667
Molecular FormulaC14H13F5O8S
Molecular Weight436.31 g/mol
Exact Mass436.03
IUPAC Name4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H13F5O8S/c15-13(16,7-27-28(24,25)14(17,18)19)4-1-5-26-8-2-3-9(11(20)21)10(6-8)12(22)23/h2-3,6H,1,4-5,7H2,(H,20,21)(H,22,23)
InChIKeyYCCNATCUGGHJBV-UHFFFAOYSA-N
XLogP2.74
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

dimethyl 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]benzene-1,2-dicarboxylate
CID 134481349
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-(hydroxymethoxy)phthalic acid
CID 59987177
4-(3-oxopropoxy)phthalic acid
CID 57222594
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
4-(2-fluoro-4-hydroxybutoxy)phthalic acid
CID 174207072
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid?
The IUPAC name of 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid (CID 134481667) is 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid.
What is the SMILES notation for 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid?
The canonical SMILES for 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid is O=C(O)c1ccc(OCCCC(F)(F)COS(=O)(=O)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid?
The InChIKey is YCCNATCUGGHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O8S/c15-13(16,7-27-28(24,25)14(17,18)19)4-1-5-26-8-2-3-9(11(20)21)10(6-8)12(22)23/h2-3,6H,1,4-5,7H2,(H,20,21)(H,22,23).
What are the key properties of 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid?
4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid has a molecular weight of 436.31 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-5-(trifluoromethylsulfonyloxy)pentoxy]phthalic acid is sourced from PubChem (CID 134481667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).