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

C14H16F3NO4S — CID 57133910

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate
SMILESCC(=O)OSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H16F3NO4S/c1-8(19)22-23-11-7-9(14(15,16)17)5-6-10(11)18-12(20)21-13(2,3)4/h5-7H,1-4H3,(H,18,20)
InChIKeyFFMWURIJRKZCHG-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.62
Rot. Bonds3

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

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate (PubChem CID 57133910) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate
PubChem CID57133910
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate
SMILESCC(=O)OSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H16F3NO4S/c1-8(19)22-23-11-7-9(14(15,16)17)5-6-10(11)18-12(20)21-13(2,3)4/h5-7H,1-4H3,(H,18,20)
InChIKeyFFMWURIJRKZCHG-UHFFFAOYSA-N
XLogP4.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate (CID 57133910) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate is CC(=O)OSc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate?
The InChIKey is FFMWURIJRKZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-8(19)22-23-11-7-9(14(15,16)17)5-6-10(11)18-12(20)21-13(2,3)4/h5-7H,1-4H3,(H,18,20).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate has a molecular weight of 351.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate is sourced from PubChem (CID 57133910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).