tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate

C14H16F3NO4S — CID 160730248

IUPACtert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18(20)21)5-6-11(9)23-14(15,16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyRUFWNHXHKLIVAK-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate

tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 160730248) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID160730248
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18(20)21)5-6-11(9)23-14(15,16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyRUFWNHXHKLIVAK-UHFFFAOYSA-N
XLogP4.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[4-nitro-2-(trifluoromethyl)phenyl]thio]acetate
CID 16641128
Ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate
CID 90052092
Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
Methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
CID 164549929
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135
Methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoate
CID 66113068
Methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 66113339
3-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 66114365
3-[2-(Difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid
CID 66114367
Methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate
CID 66114891
Methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 66115312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate (CID 160730248) is tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1SC(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is RUFWNHXHKLIVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-13(2,3)22-12(19)7-4-9-8-10(18(20)21)5-6-11(9)23-14(15,16)17/h5-6,8H,4,7H2,1-3H3.
What are the key properties of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate?
tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 351.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 160730248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).