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

C25H33FO4S — CID 20728383

IUPAC2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyQXUCOABWLPTYQK-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.76
Rot. Bonds13

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

2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal (PubChem CID 20728383) has the molecular formula C25H33FO4S and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
PubChem CID20728383
Molecular FormulaC25H33FO4S
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Name2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal
SMILESCCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1
InChIInChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3
InChIKeyQXUCOABWLPTYQK-UHFFFAOYSA-N
XLogP5.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexan-1-ol
CID 10670491
(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 9955315
Bkh2V7SX9E
CID 10526839
MQ2FP5UN37
CID 10550701
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 20728330
(3S,4S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 20728348
2-Butyl-2-[[4-fluoro-2-[[3-(methoxymethyl)phenyl]methyl]phenyl]sulfonylmethyl]hexanal
CID 20728381
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexanal
CID 20728382
2-Butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 21333699
3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 22325258
Methyl 7-[(4-fluorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
CID 22989942
(3S,5S)-3-butyl-3-ethyl-7-fluoro-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-2-ol
CID 53893223

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The IUPAC name of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal (CID 20728383) is 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The canonical SMILES for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal is CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(F)cc1Cc1cccc(OC)c1.
What is the InChIKey of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
The InChIKey is QXUCOABWLPTYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4S/c1-4-6-13-25(18-27,14-7-5-2)19-31(28,29)24-12-11-22(26)17-21(24)15-20-9-8-10-23(16-20)30-3/h8-12,16-18H,4-7,13-15,19H2,1-3H3.
What are the key properties of 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal?
2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal has a molecular weight of 448.60 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-fluoro-2-[(3-methoxyphenyl)methyl]phenyl]sulfonylmethyl]hexanal is sourced from PubChem (CID 20728383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).