methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate

C10H10F5NO4S — CID 53342668

IUPACmethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F5NO4S/c1-6(10(17)20-2)8-5-7(21(11,12,13,14)15)3-4-9(8)16(18)19/h3-6H,1-2H3
InChIKeyUIORFDBTRQNGJX-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.53
Rot. Bonds4

About methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate

methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate (PubChem CID 53342668) has the molecular formula C10H10F5NO4S and a molecular weight of 335.25 g/mol. Its IUPAC name is methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate
PubChem CID53342668
Molecular FormulaC10H10F5NO4S
Molecular Weight335.25 g/mol
Exact Mass335.03
IUPAC Namemethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F5NO4S/c1-6(10(17)20-2)8-5-7(21(11,12,13,14)15)3-4-9(8)16(18)19/h3-6H,1-2H3
InChIKeyUIORFDBTRQNGJX-UHFFFAOYSA-N
XLogP4.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.53
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

Methyl 2-(2-nitrophenyl)acetate
CID 520464
Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Ethyl 2-nitrophenylacetate
CID 595882
Ethyl (2-nitro-5-(pentafluorosulfanyl)phenyl) acetate
CID 53342666
Dimethyl 2-(5-fluoro-2-nitrophenyl)malonate
CID 10038811
2-(2-Fluoro-6-nitro-phenyl)-malonic acid dimethyl ester
CID 24824335
(OC-6-21)-[4-(2-Ethoxy-2-oxoethyl)-3-nitrophenyl]pentafluorosulfur
CID 71669199
Ethyl 2-fluoro-2-(5-fluoro-2-nitrophenyl)acetate
CID 132529906
2-(2-nitrophenyl)propanoic Acid
CID 10954460
Tert-butyl 2-[2-nitro-5-(pentafluoro-lambda6-sulfanyl)phenyl]acetate
CID 53342667
(OC-6-21)-[4-[2-(1,1-Dimethylethoxy)-2-oxoethyl]-3-nitrophenyl]pentafluorosulfur
CID 53342850
(OC-6-21)-(4-Amino-3-(2-ethoxy-2-oxoethyl)phenyl)pentafluorosulfur
CID 102205687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate?
The IUPAC name of methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate (CID 53342668) is methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate is COC(=O)C(C)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate?
The InChIKey is UIORFDBTRQNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NO4S/c1-6(10(17)20-2)8-5-7(21(11,12,13,14)15)3-4-9(8)16(18)19/h3-6H,1-2H3.
What are the key properties of methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate?
methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate has a molecular weight of 335.25 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]propanoate is sourced from PubChem (CID 53342668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).