3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal

C25H33FO3S — CID 59109048

IUPAC3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal
SMILESCCCCC(CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1)C(C=O)CCC
InChIInChI=1S/C25H33FO3S/c1-4-6-8-22(21(17-27)7-5-2)18-30(28,29)25-14-9-19(3)15-23(25)16-20-10-12-24(26)13-11-20/h9-15,17,21-22H,4-8,16,18H2,1-3H3
InChIKeyMFMRPTYWJYYUCI-UHFFFAOYSA-N
MW432.60 g/mol
LogP5.92
Rot. Bonds12

About 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal

3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal (PubChem CID 59109048) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal
PubChem CID59109048
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal
SMILESCCCCC(CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1)C(C=O)CCC
InChIInChI=1S/C25H33FO3S/c1-4-6-8-22(21(17-27)7-5-2)18-30(28,29)25-14-9-19(3)15-23(25)16-20-10-12-24(26)13-11-20/h9-15,17,21-22H,4-8,16,18H2,1-3H3
InChIKeyMFMRPTYWJYYUCI-UHFFFAOYSA-N
XLogP5.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
CID 22325199
2-butyl-2-[2-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylethyl]hexan-1-ol
CID 67721423
2-[(4-fluorophenyl)methyl]hexanal
CID 11672920
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
(E)-2-[[2-[(4-methoxyphenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-methylhex-4-enal
CID 59882160
2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
CID 88599160
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
1-(2,5-difluorophenyl)sulfonylpentan-2-amine
CID 64647514

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal?
The IUPAC name of 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal (CID 59109048) is 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal.
What is the SMILES notation for 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal?
The canonical SMILES for 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal is CCCCC(CS(=O)(=O)c1ccc(C)cc1Cc1ccc(F)cc1)C(C=O)CCC.
What is the InChIKey of 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal?
The InChIKey is MFMRPTYWJYYUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-8-22(21(17-27)7-5-2)18-30(28,29)25-14-9-19(3)15-23(25)16-20-10-12-24(26)13-11-20/h9-15,17,21-22H,4-8,16,18H2,1-3H3.
What are the key properties of 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal?
3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal has a molecular weight of 432.60 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfonylmethyl]-2-propylheptanal is sourced from PubChem (CID 59109048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).