ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate

C17H16F5NO4S — CID 53343234

IUPACethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16F5NO4S/c1-2-27-17(24)15(10-12-6-4-3-5-7-12)14-11-13(28(18,19,20,21)22)8-9-16(14)23(25)26/h3-9,11,15H,2,10H2,1H3
InChIKeySTVJOZQEGQCJRY-UHFFFAOYSA-N
MW425.38 g/mol
LogP6.14
Rot. Bonds7

About ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate

ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate (PubChem CID 53343234) has the molecular formula C17H16F5NO4S and a molecular weight of 425.38 g/mol. Its IUPAC name is ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
PubChem CID53343234
Molecular FormulaC17H16F5NO4S
Molecular Weight425.38 g/mol
Exact Mass425.07
IUPAC Nameethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16F5NO4S/c1-2-27-17(24)15(10-12-6-4-3-5-7-12)14-11-13(28(18,19,20,21)22)8-9-16(14)23(25)26/h3-9,11,15H,2,10H2,1H3
InChIKeySTVJOZQEGQCJRY-UHFFFAOYSA-N
XLogP6.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 56.14
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

Ethyl 5-(3-nitrophenyl)-2-phenylpentanoate
CID 53237889
Ethyl 5-(4-nitrophenyl)-2-phenylpentanoate
CID 53238112
Ethyl (2-nitro-5-(pentafluorosulfanyl)phenyl) acetate
CID 53342666
(OC-6-21)-[4-(2-Ethoxy-2-oxoethyl)-3-nitrophenyl]pentafluorosulfur
CID 71669199
Tert-butyl 2-[2-nitro-5-(pentafluoro-lambda6-sulfanyl)phenyl]acetate
CID 53342667
Methyl 2-[2-nitro-5-(pentafluoro-lambda6-sulfanyl)phenyl]propanoate
CID 53342668
(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
Ethyl-2-(2-nitrophenyl)-propionate
CID 117047600
(OC-6-21)-(3-(1-Chloro-2-methoxy-2-oxoethyl)-4-nitrophenyl)pentafluorosulfur
CID 53343876
2-[2-Nitro-5-(pentafluoro-lambda6-sulfanyl)phenyl]acetic acid
CID 130405416
Ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate
CID 139643974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate (CID 53343234) is ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The InChIKey is STVJOZQEGQCJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO4S/c1-2-27-17(24)15(10-12-6-4-3-5-7-12)14-11-13(28(18,19,20,21)22)8-9-16(14)23(25)26/h3-9,11,15H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate has a molecular weight of 425.38 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 53343234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).