3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one

C25H26O5S — CID 22360149

IUPAC3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O5S/c1-25(2,3)24(26)18-30-21-11-15-23(16-12-21)31(27,28)22-13-9-20(10-14-22)29-17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3
InChIKeyLOCNUISYXBNLJU-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.09
Rot. Bonds8

About 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one

3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one (PubChem CID 22360149) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
PubChem CID22360149
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
SMILESCC(C)(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O5S/c1-25(2,3)24(26)18-30-21-11-15-23(16-12-21)31(27,28)22-13-9-20(10-14-22)29-17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3
InChIKeyLOCNUISYXBNLJU-UHFFFAOYSA-N
XLogP5.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
N'-(benzenesulfonyl)-2-(4-phenylmethoxyphenoxy)acetohydrazide
CID 26982271
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one (CID 22360149) is 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one is CC(C)(C)C(=O)COc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one?
The InChIKey is LOCNUISYXBNLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5S/c1-25(2,3)24(26)18-30-21-11-15-23(16-12-21)31(27,28)22-13-9-20(10-14-22)29-17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one?
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one has a molecular weight of 438.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one is sourced from PubChem (CID 22360149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).