(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid

C16H11Cl2F3O3S — CID 167713175

IUPAC(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
SMILESC[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1
InChIKeyNFVBERYRRKUMCL-MRVPVSSYSA-N
MW411.23 g/mol
LogP6.37
Rot. Bonds5

About (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid

(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid (PubChem CID 167713175) has the molecular formula C16H11Cl2F3O3S and a molecular weight of 411.23 g/mol. Its IUPAC name is (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
PubChem CID167713175
Molecular FormulaC16H11Cl2F3O3S
Molecular Weight411.23 g/mol
Exact Mass409.98
IUPAC Name(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
SMILESC[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1
InChIKeyNFVBERYRRKUMCL-MRVPVSSYSA-N
XLogP6.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.23
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid (CID 167713175) is (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid is C[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid?
The InChIKey is NFVBERYRRKUMCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid?
(2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid has a molecular weight of 411.23 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 167713175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).