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

C20H22FNO4S — CID 143885286

IUPAC(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
SMILESCCCC[C@@H](C=O)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FNO4S/c1-2-3-5-16(13-23)14-27(26)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/t16-,27?/m0/s1
InChIKeyIENTYRHQTPBYOB-CJKOFORZSA-N
MW391.46 g/mol
LogP4.44
Rot. Bonds10

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

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal (PubChem CID 143885286) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
PubChem CID143885286
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
SMILESCCCC[C@@H](C=O)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22FNO4S/c1-2-3-5-16(13-23)14-27(26)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/t16-,27?/m0/s1
InChIKeyIENTYRHQTPBYOB-CJKOFORZSA-N
XLogP4.44
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
CID 134186964
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 70952026
4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
CID 134187156
CID 143885274
CID 143885274
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
CID 154647707
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 60962410
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
2-[(4-fluorophenyl)methyl]hexanal
CID 11672920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal?
The IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal (CID 143885286) is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal.
What is the SMILES notation for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal?
The canonical SMILES for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal is CCCC[C@@H](C=O)CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal?
The InChIKey is IENTYRHQTPBYOB-CJKOFORZSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-2-3-5-16(13-23)14-27(26)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/t16-,27?/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal?
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal has a molecular weight of 391.46 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal is sourced from PubChem (CID 143885286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).