tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate

C19H20FNO6S — CID 10993262

IUPACtert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)Cc2cc(C(=O)OC(C)(C)C)cc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20FNO6S/c1-12-5-7-15(8-6-12)28(25,26)11-14-9-13(18(22)27-19(2,3)4)10-16(20)17(14)21(23)24/h5-10H,11H2,1-4H3
InChIKeyRFKMNBJNOKYXFE-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate

tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate (PubChem CID 10993262) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate
PubChem CID10993262
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)Cc2cc(C(=O)OC(C)(C)C)cc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20FNO6S/c1-12-5-7-15(8-6-12)28(25,26)11-14-9-13(18(22)27-19(2,3)4)10-16(20)17(14)21(23)24/h5-10H,11H2,1-4H3
InChIKeyRFKMNBJNOKYXFE-UHFFFAOYSA-N
XLogP3.97
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate?
The IUPAC name of tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate (CID 10993262) is tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate.
What is the SMILES notation for tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate?
The canonical SMILES for tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate is Cc1ccc(S(=O)(=O)Cc2cc(C(=O)OC(C)(C)C)cc(F)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate?
The InChIKey is RFKMNBJNOKYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-12-5-7-15(8-6-12)28(25,26)11-14-9-13(18(22)27-19(2,3)4)10-16(20)17(14)21(23)24/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate?
tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate has a molecular weight of 409.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-[(4-methylphenyl)sulfonylmethyl]-4-nitrobenzoate is sourced from PubChem (CID 10993262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).