2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C18H11ClF3NO4S — CID 1347483

IUPAC2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H11ClF3NO4S/c19-12-6-5-9(7-11(12)18(20,21)22)23-15(24)8-14(16(23)25)28-13-4-2-1-3-10(13)17(26)27/h1-7,14H,8H2,(H,26,27)/t14-/m1/s1
InChIKeyFCWWGUYLDIXRDR-CQSZACIVSA-N
MW429.80 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 1347483) has the molecular formula C18H11ClF3NO4S and a molecular weight of 429.80 g/mol. Its IUPAC name is 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID1347483
Molecular FormulaC18H11ClF3NO4S
Molecular Weight429.80 g/mol
Exact Mass429.00
IUPAC Name2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H11ClF3NO4S/c19-12-6-5-9(7-11(12)18(20,21)22)23-15(24)8-14(16(23)25)28-13-4-2-1-3-10(13)17(26)27/h1-7,14H,8H2,(H,26,27)/t14-/m1/s1
InChIKeyFCWWGUYLDIXRDR-CQSZACIVSA-N
XLogP4.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860519
2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2234320
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 21170024
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 5263445
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 92521386
3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 5263490
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 1347483) is 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is FCWWGUYLDIXRDR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H11ClF3NO4S/c19-12-6-5-9(7-11(12)18(20,21)22)23-15(24)8-14(16(23)25)28-13-4-2-1-3-10(13)17(26)27/h1-7,14H,8H2,(H,26,27)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 429.80 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 1347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).