methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate

C12H14FNO4S — CID 104700173

IUPACmethyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(SC(C)(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO4S/c1-12(2,3)19-10-5-7(11(15)18-4)8(13)6-9(10)14(16)17/h5-6H,1-4H3
InChIKeyLMSMMIWZLRQZLY-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.41
Rot. Bonds3

About methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate

methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate (PubChem CID 104700173) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate
PubChem CID104700173
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Namemethyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(SC(C)(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO4S/c1-12(2,3)19-10-5-7(11(15)18-4)8(13)6-9(10)14(16)17/h5-6H,1-4H3
InChIKeyLMSMMIWZLRQZLY-UHFFFAOYSA-N
XLogP3.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.41
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 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate (CID 104700173) is methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(SC(C)(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate?
The InChIKey is LMSMMIWZLRQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-12(2,3)19-10-5-7(11(15)18-4)8(13)6-9(10)14(16)17/h5-6H,1-4H3.
What are the key properties of methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate?
methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate has a molecular weight of 287.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butylsulfanyl-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104700173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).