[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate

C16H13F2NO6S — CID 8951867

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2NO6S/c1-10(12-3-2-4-13(9-12)19(21)22)25-15(20)11-5-7-14(8-6-11)26(23,24)16(17)18/h2-10,16H,1H3/t10-/m0/s1
InChIKeyQNCVBNKXNQIZHR-JTQLQIEISA-N
MW385.34 g/mol
LogP3.51
Rot. Bonds6

About [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate

[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951867) has the molecular formula C16H13F2NO6S and a molecular weight of 385.34 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951867
Molecular FormulaC16H13F2NO6S
Molecular Weight385.34 g/mol
Exact Mass385.04
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F2NO6S/c1-10(12-3-2-4-13(9-12)19(21)22)25-15(20)11-5-7-14(8-6-11)26(23,24)16(17)18/h2-10,16H,1H3/t10-/m0/s1
InChIKeyQNCVBNKXNQIZHR-JTQLQIEISA-N
XLogP3.51
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.51
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 [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 8951867) is [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate is C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is QNCVBNKXNQIZHR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13F2NO6S/c1-10(12-3-2-4-13(9-12)19(21)22)25-15(20)11-5-7-14(8-6-11)26(23,24)16(17)18/h2-10,16H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate?
[(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 385.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).