2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal

C24H30FNO5S — CID 11282672

IUPAC2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30FNO5S/c1-3-5-12-24(17-27,13-6-4-2)18-32(30,31)23-11-10-21(25)16-20(23)14-19-8-7-9-22(15-19)26(28)29/h7-11,15-17H,3-6,12-14,18H2,1-2H3
InChIKeyJZHIZDGMBODFMO-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.66
Rot. Bonds13

About 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal

2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 11282672) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID11282672
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30FNO5S/c1-3-5-12-24(17-27,13-6-4-2)18-32(30,31)23-11-10-21(25)16-20(23)14-19-8-7-9-22(15-19)26(28)29/h7-11,15-17H,3-6,12-14,18H2,1-2H3
InChIKeyJZHIZDGMBODFMO-UHFFFAOYSA-N
XLogP5.66
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (CID 11282672) is 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is JZHIZDGMBODFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-3-5-12-24(17-27,13-6-4-2)18-32(30,31)23-11-10-21(25)16-20(23)14-19-8-7-9-22(15-19)26(28)29/h7-11,15-17H,3-6,12-14,18H2,1-2H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 463.57 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 11282672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).