[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate

C23H16F6N2O6S — CID 2314360

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F6N2O6S/c1-14-6-12-17(13-7-14)38(35,36)30-16-10-8-15(9-11-16)21(22(24,25)26,23(27,28)29)37-20(32)18-4-2-3-5-19(18)31(33)34/h2-13,30H,1H3
InChIKeyXDJWAOUGFANZTF-UHFFFAOYSA-N
MW562.44 g/mol
LogP5.88
Rot. Bonds7

About [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate

[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate (PubChem CID 2314360) has the molecular formula C23H16F6N2O6S and a molecular weight of 562.44 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate
PubChem CID2314360
Molecular FormulaC23H16F6N2O6S
Molecular Weight562.44 g/mol
Exact Mass562.06
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F6N2O6S/c1-14-6-12-17(13-7-14)38(35,36)30-16-10-8-15(9-11-16)21(22(24,25)26,23(27,28)29)37-20(32)18-4-2-3-5-19(18)31(33)34/h2-13,30H,1H3
InChIKeyXDJWAOUGFANZTF-UHFFFAOYSA-N
XLogP5.88
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.44
LogP ≤ 55.88
H-Bond Donors ≤ 51
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 [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate (CID 2314360) is [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate?
The InChIKey is XDJWAOUGFANZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O6S/c1-14-6-12-17(13-7-14)38(35,36)30-16-10-8-15(9-11-16)21(22(24,25)26,23(27,28)29)37-20(32)18-4-2-3-5-19(18)31(33)34/h2-13,30H,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate?
[1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate has a molecular weight of 562.44 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 2314360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).