(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate

C10H8F3NO4S — CID 162538832

IUPAC(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate
SMILESO=C(CSC(F)(F)F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19-6-9(15)18-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2
InChIKeyBDBWHIHEURRQMA-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.89
Rot. Bonds5

About (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate

(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate (PubChem CID 162538832) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate
PubChem CID162538832
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate
SMILESO=C(CSC(F)(F)F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8F3NO4S/c11-10(12,13)19-6-9(15)18-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2
InChIKeyBDBWHIHEURRQMA-UHFFFAOYSA-N
XLogP2.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
4-Nitrobenzyl chloroformate
CID 78205
p-Nitrobenzyl butyrate
CID 147605
2-(4-Nitrophenyl)-1,3-oxathiolane
CID 152447
4-Nitrobenzyl bromoacetate
CID 7015321
(4-Nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
CID 9452462
4-Nitrobenzylidene di(acetate)
CID 76234
(4-Nitrophenyl)methyl cyclobutanecarboxylate
CID 141147660
Mono-4-nitrobenzyl Malonate
CID 592642
1-(Ethoxymethyl)-4-nitrobenzene
CID 12456506
1-Nitro-4-(propoxymethyl)benzene
CID 86184039
Benzenemethanol, 4-nitro-, propanoate
CID 147323

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate (CID 162538832) is (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate is O=C(CSC(F)(F)F)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate?
The InChIKey is BDBWHIHEURRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c11-10(12,13)19-6-9(15)18-5-7-1-3-8(4-2-7)14(16)17/h1-4H,5-6H2.
What are the key properties of (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate?
(4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate has a molecular weight of 295.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate is sourced from PubChem (CID 162538832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).