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

C14H16F3NO6S — CID 153017395

IUPACtert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO6S/c1-13(2,3)24-12(19)7-4-9-8-10(18(20)21)5-6-11(9)25(22,23)14(15,16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyVBGFZCOXJJVMFR-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.16
Rot. Bonds5

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

tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 153017395) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID153017395
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Nametert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO6S/c1-13(2,3)24-12(19)7-4-9-8-10(18(20)21)5-6-11(9)25(22,23)14(15,16)17/h5-6,8H,4,7H2,1-3H3
InChIKeyVBGFZCOXJJVMFR-UHFFFAOYSA-N
XLogP3.16
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 160730248
Cyclohexanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86462
Cycloheptanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86463
Methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoate
CID 66113068
Methyl 3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 66115312
2-(4-Nitrophenyl)sulfonylethyl 3-phenylpropanoate
CID 21583021
ethyl (2R)-2-(4-nitrophenyl)sulfonyl-4-phenylbutanoate
CID 91335332
Methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate
CID 141192018
tert-butyl (4R)-2,4-dimethyl-5-[3-nitro-4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
CID 157472754
tert-butyl (4R)-2,4-dimethyl-5-[4-[(4-nitrophenyl)sulfonylmethyl]phenyl]pentanoate
CID 161166177
Methyl 2-butyl-2-(4-nitrophenyl)sulfonylhexanoate
CID 15146857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate (CID 153017395) is tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is VBGFZCOXJJVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO6S/c1-13(2,3)24-12(19)7-4-9-8-10(18(20)21)5-6-11(9)25(22,23)14(15,16)17/h5-6,8H,4,7H2,1-3H3.
What are the key properties of tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate?
tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 383.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 153017395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).