2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate

C14H15F3NO4S- — CID 22735358

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1SCC(=O)[O-]
InChIInChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(21)18-9-5-4-8(14(15,16)17)6-10(9)23-7-11(19)20/h4-6H,7H2,1-3H3,(H,18,21)(H,19,20)/p-1
InChIKeyPQNRAOJFYKMKCI-UHFFFAOYSA-M
MW350.34 g/mol
LogP2.89
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 22735358) has the molecular formula C14H15F3NO4S- and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID22735358
Molecular FormulaC14H15F3NO4S-
Molecular Weight350.34 g/mol
Exact Mass350.07
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1SCC(=O)[O-]
InChIInChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(21)18-9-5-4-8(14(15,16)17)6-10(9)23-7-11(19)20/h4-6H,7H2,1-3H3,(H,18,21)(H,19,20)/p-1
InChIKeyPQNRAOJFYKMKCI-UHFFFAOYSA-M
XLogP2.89
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate (CID 22735358) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1SCC(=O)[O-].
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is PQNRAOJFYKMKCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(21)18-9-5-4-8(14(15,16)17)6-10(9)23-7-11(19)20/h4-6H,7H2,1-3H3,(H,18,21)(H,19,20)/p-1.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 350.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 22735358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).