2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate

C12H11F4NO5S — CID 3419752

IUPAC2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate
SMILESCSc1ccc(OCC(=O)OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11F4NO5S/c1-23-7-2-3-9(8(4-7)17(19)20)21-5-10(18)22-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyKJJWPWXQHUNIIG-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.14
Rot. Bonds8

About 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate

2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate (PubChem CID 3419752) has the molecular formula C12H11F4NO5S and a molecular weight of 357.28 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate
PubChem CID3419752
Molecular FormulaC12H11F4NO5S
Molecular Weight357.28 g/mol
Exact Mass357.03
IUPAC Name2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate
SMILESCSc1ccc(OCC(=O)OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11F4NO5S/c1-23-7-2-3-9(8(4-7)17(19)20)21-5-10(18)22-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3
InChIKeyKJJWPWXQHUNIIG-UHFFFAOYSA-N
XLogP3.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.14
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-6-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 15519290
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 132827479
methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
CID 132835456
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
CID 5063007
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
1-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62368535
methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
CID 171809183

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate (CID 3419752) is 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate is CSc1ccc(OCC(=O)OCC(F)(F)C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate?
The InChIKey is KJJWPWXQHUNIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO5S/c1-23-7-2-3-9(8(4-7)17(19)20)21-5-10(18)22-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate?
2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate has a molecular weight of 357.28 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-(4-methylsulfanyl-2-nitrophenoxy)acetate is sourced from PubChem (CID 3419752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).