[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate

C24H28FNO5S — CID 58460982

IUPAC[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
SMILESCCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28FNO5S/c1-4-6-12-24(5-2,15-31-17(3)27)16-32-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(13-18)26(29)30/h7-11,13-14H,4-6,12,15-16H2,1-3H3
InChIKeyVKUZKEVRFVXYFU-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.21
Rot. Bonds12

About [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate

[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate (PubChem CID 58460982) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate.

Molecular Properties

Compound Name[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
PubChem CID58460982
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate
SMILESCCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28FNO5S/c1-4-6-12-24(5-2,15-31-17(3)27)16-32-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(13-18)26(29)30/h7-11,13-14H,4-6,12,15-16H2,1-3H3
InChIKeyVKUZKEVRFVXYFU-UHFFFAOYSA-N
XLogP6.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.21
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-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate?
The IUPAC name of [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate (CID 58460982) is [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate.
What is the SMILES notation for [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate?
The canonical SMILES for [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate is CCCCC(CC)(COC(C)=O)CSc1ccc(F)cc1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate?
The InChIKey is VKUZKEVRFVXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-4-6-12-24(5-2,15-31-17(3)27)16-32-22-11-10-19(25)14-21(22)23(28)18-8-7-9-20(13-18)26(29)30/h7-11,13-14H,4-6,12,15-16H2,1-3H3.
What are the key properties of [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate?
[2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate has a molecular weight of 461.56 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-[[4-fluoro-2-(3-nitrobenzoyl)phenyl]sulfanylmethyl]hexyl] acetate is sourced from PubChem (CID 58460982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).