[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

C26H24F3NO5S — CID 3543931

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24F3NO5S/c27-26(28,29)18-5-6-22(20(10-18)30(33)34)36-21-4-2-1-3-19(21)24(32)35-14-23(31)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2
InChIKeyRCYZAPFTTZOFKA-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.71
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 3543931) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID3543931
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24F3NO5S/c27-26(28,29)18-5-6-22(20(10-18)30(33)34)36-21-4-2-1-3-19(21)24(32)35-14-23(31)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2
InChIKeyRCYZAPFTTZOFKA-UHFFFAOYSA-N
XLogP6.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.71
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 [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 3543931) is [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is RCYZAPFTTZOFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c27-26(28,29)18-5-6-22(20(10-18)30(33)34)36-21-4-2-1-3-19(21)24(32)35-14-23(31)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate?
[2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 519.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 3543931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).