2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid

C22H25F3O4S — CID 45268597

IUPAC2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H25F3O4S/c1-2-3-8-20(21(26)27)30-19-11-9-17(10-12-19)28-13-5-14-29-18-7-4-6-16(15-18)22(23,24)25/h4,6-7,9-12,15,20H,2-3,5,8,13-14H2,1H3,(H,26,27)
InChIKeyJZYMMZPAPFPFPX-UHFFFAOYSA-N
MW442.50 g/mol
LogP6.29
Rot. Bonds12

About 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid

2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45268597) has the molecular formula C22H25F3O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45268597
Molecular FormulaC22H25F3O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H25F3O4S/c1-2-3-8-20(21(26)27)30-19-11-9-17(10-12-19)28-13-5-14-29-18-7-4-6-16(15-18)22(23,24)25/h4,6-7,9-12,15,20H,2-3,5,8,13-14H2,1H3,(H,26,27)
InChIKeyJZYMMZPAPFPFPX-UHFFFAOYSA-N
XLogP6.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(3-(3,4-Dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 44249904
(R)-2-(4-(3-(2,3-dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 44249905
2-(4-(3-(m-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45267718
2-(4-(3-(2-Methoxyphenoxy)propoxy)phenylthio)hexanoic acid
CID 45269442
2-(4-(3-(Biphenyl-4-yloxy)propoxy)phenylthio)hexanoic acid
CID 45269452
2-(4-(3-(3-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45270286
2-(4-(3-(4-Chloro-3-(trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid
CID 45271112
2-(4-(3-Phenoxypropoxy)-phenylthio)hexanoic acid
CID 45271974
2-(4-(3-(o-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45271983
2-(4-(3-(p-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45272810
2-(4-(3-(5,6,7,8-Tetrahydronaphthalen-1-yloxy)propoxy)phenylthio)hexanoic acid
CID 45272820
2-(4-(3-(2,3-Dimethylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45273770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid (CID 45268597) is 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is JZYMMZPAPFPFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4S/c1-2-3-8-20(21(26)27)30-19-11-9-17(10-12-19)28-13-5-14-29-18-7-4-6-16(15-18)22(23,24)25/h4,6-7,9-12,15,20H,2-3,5,8,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 442.50 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45268597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).