1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene

C20H21F3NO4S- — CID 175018765

IUPAC1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESCC(C)(C)c1ccc(C(CC(=O)O)(NS(=O)[O-])c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO4S/c1-18(2,3)13-4-6-14(7-5-13)19(12-17(25)26,24-29(27)28)15-8-10-16(11-9-15)20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,26)(H,27,28)/p-1
InChIKeyYRBPRXWMAZXPSE-UHFFFAOYSA-M
MW428.45 g/mol
LogP4.10
Rot. Bonds6

About 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene

1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene (PubChem CID 175018765) has the molecular formula C20H21F3NO4S- and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene
PubChem CID175018765
Molecular FormulaC20H21F3NO4S-
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene
SMILESCC(C)(C)c1ccc(C(CC(=O)O)(NS(=O)[O-])c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3NO4S/c1-18(2,3)13-4-6-14(7-5-13)19(12-17(25)26,24-29(27)28)15-8-10-16(11-9-15)20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,26)(H,27,28)/p-1
InChIKeyYRBPRXWMAZXPSE-UHFFFAOYSA-M
XLogP4.10
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 65234264
[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
CID 174576027
2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
CID 170564928
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene
CID 174773408
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
3-(4-fluorophenyl)-3-(methylamino)butanoic acid
CID 65236553

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene (CID 175018765) is 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene is CC(C)(C)c1ccc(C(CC(=O)O)(NS(=O)[O-])c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene?
The InChIKey is YRBPRXWMAZXPSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3NO4S/c1-18(2,3)13-4-6-14(7-5-13)19(12-17(25)26,24-29(27)28)15-8-10-16(11-9-15)20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,26)(H,27,28)/p-1.
What are the key properties of 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene?
1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene has a molecular weight of 428.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-carboxy-1-(sulfinatoamino)-1-[4-(trifluoromethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 175018765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).