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

C22H24ClF3O4S — CID 45271112

IUPAC2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H24ClF3O4S/c1-2-3-5-20(21(27)28)31-17-9-6-15(7-10-17)29-12-4-13-30-16-8-11-19(23)18(14-16)22(24,25)26/h6-11,14,20H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyASHJFOIBKHRPEA-UHFFFAOYSA-N
MW476.94 g/mol
LogP6.94
Rot. Bonds12

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

2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid (PubChem CID 45271112) has the molecular formula C22H24ClF3O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
PubChem CID45271112
Molecular FormulaC22H24ClF3O4S
Molecular Weight476.94 g/mol
Exact Mass476.10
IUPAC Name2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid
SMILESCCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H24ClF3O4S/c1-2-3-5-20(21(27)28)31-17-9-6-15(7-10-17)29-12-4-13-30-16-8-11-19(23)18(14-16)22(24,25)26/h6-11,14,20H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyASHJFOIBKHRPEA-UHFFFAOYSA-N
XLogP6.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid (CID 45271112) is 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid is CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
The InChIKey is ASHJFOIBKHRPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3O4S/c1-2-3-5-20(21(27)28)31-17-9-6-15(7-10-17)29-12-4-13-30-16-8-11-19(23)18(14-16)22(24,25)26/h6-11,14,20H,2-5,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid?
2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid has a molecular weight of 476.94 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-chloro-3-(trifluoromethyl)phenoxy]propoxy]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 45271112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).