2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal

C25H33FO3S — CID 10574768

IUPAC2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal
SMILESCCCCC(C=O)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17-18H,4-7,14-16,19H2,1-3H3/t30-/m1/s1
InChIKeyRFSNJHCRBBXHPI-SSEXGKCCSA-N
MW432.60 g/mol
LogP6.10
Rot. Bonds13

About 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal

2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal (PubChem CID 10574768) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal.

Molecular Properties

Compound Name2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal
PubChem CID10574768
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal
SMILESCCCCC(C=O)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17-18H,4-7,14-16,19H2,1-3H3/t30-/m1/s1
InChIKeyRFSNJHCRBBXHPI-SSEXGKCCSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal?
The IUPAC name of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal (CID 10574768) is 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal.
What is the SMILES notation for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal?
The canonical SMILES for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal is CCCCC(C=O)(CCCC)C[S@@](=O)c1ccc(F)cc1Cc1ccc(OC)cc1.
What is the InChIKey of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal?
The InChIKey is RFSNJHCRBBXHPI-SSEXGKCCSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-14-25(18-27,15-7-5-2)19-30(28)24-13-10-22(26)17-21(24)16-20-8-11-23(29-3)12-9-20/h8-13,17-18H,4-7,14-16,19H2,1-3H3/t30-/m1/s1.
What are the key properties of 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal?
2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal has a molecular weight of 432.60 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[(R)-[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfinyl]methyl]hexanal is sourced from PubChem (CID 10574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).