(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate

C21H14ClF3O2S — CID 142711953

IUPAC(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)Oc1ccc(SCl)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H14ClF3O2S/c22-28-17-12-11-16(27-18(26)13-21(23,24)25)19(14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyDWVSXMVZSHTXOB-UHFFFAOYSA-N
MW422.86 g/mol
LogP7.12
Rot. Bonds5

About (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate

(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate (PubChem CID 142711953) has the molecular formula C21H14ClF3O2S and a molecular weight of 422.86 g/mol. Its IUPAC name is (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate
PubChem CID142711953
Molecular FormulaC21H14ClF3O2S
Molecular Weight422.86 g/mol
Exact Mass422.04
IUPAC Name(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)Oc1ccc(SCl)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H14ClF3O2S/c22-28-17-12-11-16(27-18(26)13-21(23,24)25)19(14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-12H,13H2
InChIKeyDWVSXMVZSHTXOB-UHFFFAOYSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 134950904
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
Dimethyl-[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl]sulfanium
CID 87203192
[2-Methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453
[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] butanoate
CID 90888872
[2-Methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] acetate
CID 90917085
[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate
CID 91088096
[3-[3-(Trifluoromethylsulfanyl)phenyl]phenyl] acetate
CID 91332348
(4-Pentylsulfanylnaphthalen-1-yl) 2,2,2-trifluoroacetate
CID 126690823
[4-(Thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 140816165
[4-(Thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 140816225
[3-[2-(Trifluoromethyl)phenyl]phenyl] propanoate
CID 142465183

Frequently Asked Questions

What is the IUPAC name of (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate?
The IUPAC name of (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate (CID 142711953) is (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate.
What is the SMILES notation for (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate?
The canonical SMILES for (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)Oc1ccc(SCl)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate?
The InChIKey is DWVSXMVZSHTXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3O2S/c22-28-17-12-11-16(27-18(26)13-21(23,24)25)19(14-7-3-1-4-8-14)20(17)15-9-5-2-6-10-15/h1-12H,13H2.
What are the key properties of (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate?
(4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate has a molecular weight of 422.86 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate is sourced from PubChem (CID 142711953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).