7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid

C20H20ClF3O2S — CID 23047809

IUPAC7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3O2S/c21-16-11-9-14(10-12-16)5-2-1-3-8-18(19(25)26)27-17-7-4-6-15(13-17)20(22,23)24/h4,6-7,9-13,18H,1-3,5,8H2,(H,25,26)
InChIKeySNKKRTOIYJIEHE-UHFFFAOYSA-N
MW416.89 g/mol
LogP6.71
Rot. Bonds9

About 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid

7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid (PubChem CID 23047809) has the molecular formula C20H20ClF3O2S and a molecular weight of 416.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid
PubChem CID23047809
Molecular FormulaC20H20ClF3O2S
Molecular Weight416.89 g/mol
Exact Mass416.08
IUPAC Name7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid
SMILESO=C(O)C(CCCCCc1ccc(Cl)cc1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3O2S/c21-16-11-9-14(10-12-16)5-2-1-3-8-18(19(25)26)27-17-7-4-6-15(13-17)20(22,23)24/h4,6-7,9-13,18H,1-3,5,8H2,(H,25,26)
InChIKeySNKKRTOIYJIEHE-UHFFFAOYSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid (CID 23047809) is 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid is O=C(O)C(CCCCCc1ccc(Cl)cc1)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
The InChIKey is SNKKRTOIYJIEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O2S/c21-16-11-9-14(10-12-16)5-2-1-3-8-18(19(25)26)27-17-7-4-6-15(13-17)20(22,23)24/h4,6-7,9-13,18H,1-3,5,8H2,(H,25,26).
What are the key properties of 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid?
7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid has a molecular weight of 416.89 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylheptanoic acid is sourced from PubChem (CID 23047809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).