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

C20H22FNO5S — CID 134187027

IUPAC2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FNO5S/c1-2-3-5-16(13-23)14-28(26,27)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-13,16H,2-3,5,10,14H2,1H3
InChIKeyUSEOPPWVMAYDQG-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.10
Rot. Bonds10

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

2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 134187027) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID134187027
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FNO5S/c1-2-3-5-16(13-23)14-28(26,27)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-13,16H,2-3,5,10,14H2,1H3
InChIKeyUSEOPPWVMAYDQG-UHFFFAOYSA-N
XLogP4.10
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.10
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-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal (CID 134187027) is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is CCCCC(C=O)CS(=O)(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is USEOPPWVMAYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-2-3-5-16(13-23)14-28(26,27)20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-13,16H,2-3,5,10,14H2,1H3.
What are the key properties of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal?
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 407.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 134187027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).