tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

C12H14F5NO4S — CID 53342667

IUPACtert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14F5NO4S/c1-12(2,3)22-11(19)7-8-6-9(23(13,14,15,16)17)4-5-10(8)18(20)21/h4-6H,7H2,1-3H3
InChIKeyUNKGTVBWNZETOO-UHFFFAOYSA-N
MW363.30 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (PubChem CID 53342667) has the molecular formula C12H14F5NO4S and a molecular weight of 363.30 g/mol. Its IUPAC name is tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
PubChem CID53342667
Molecular FormulaC12H14F5NO4S
Molecular Weight363.30 g/mol
Exact Mass363.06
IUPAC Nametert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14F5NO4S/c1-12(2,3)22-11(19)7-8-6-9(23(13,14,15,16)17)4-5-10(8)18(20)21/h4-6H,7H2,1-3H3
InChIKeyUNKGTVBWNZETOO-UHFFFAOYSA-N
XLogP5.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
tert-butyl 4-(5-fluoro-2-nitroanilino)butanoate
CID 157281033
tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
CID 157238965
2-(hydroxymethyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]propanamide
CID 145082836
tert-butyl 2-(5-nitroquinolin-3-yl)acetate
CID 164563331
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate
CID 4042514
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (CID 53342667) is tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The InChIKey is UNKGTVBWNZETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO4S/c1-12(2,3)22-11(19)7-8-6-9(23(13,14,15,16)17)4-5-10(8)18(20)21/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate has a molecular weight of 363.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is sourced from PubChem (CID 53342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).