methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate

C12H13F2NO4S — CID 66114891

IUPACmethyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H13F2NO4S/c1-7(12(16)19-2)6-20-10-4-3-8(15(17)18)5-9(10)11(13)14/h3-5,7,11H,6H2,1-2H3
InChIKeyLFYWPNLSRFFYJJ-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.43
Rot. Bonds6

About methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate

methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate (PubChem CID 66114891) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate
PubChem CID66114891
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Namemethyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H13F2NO4S/c1-7(12(16)19-2)6-20-10-4-3-8(15(17)18)5-9(10)11(13)14/h3-5,7,11H,6H2,1-2H3
InChIKeyLFYWPNLSRFFYJJ-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate (CID 66114891) is methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate?
The InChIKey is LFYWPNLSRFFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-7(12(16)19-2)6-20-10-4-3-8(15(17)18)5-9(10)11(13)14/h3-5,7,11H,6H2,1-2H3.
What are the key properties of methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate?
methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate has a molecular weight of 305.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66114891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).