3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol

C20H26O4S — CID 177419256

IUPAC3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol
SMILESCOC(CO)(CS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C20H26O4S/c1-19(2,3)16-10-12-18(13-11-16)25(22,23)15-20(14-21,24-4)17-8-6-5-7-9-17/h5-13,21H,14-15H2,1-4H3
InChIKeyCCSFKZDSDLEYMW-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.29
Rot. Bonds6

About 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol

3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol (PubChem CID 177419256) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol
PubChem CID177419256
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol
SMILESCOC(CO)(CS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C20H26O4S/c1-19(2,3)16-10-12-18(13-11-16)25(22,23)15-20(14-21,24-4)17-8-6-5-7-9-17/h5-13,21H,14-15H2,1-4H3
InChIKeyCCSFKZDSDLEYMW-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
(2S)-1-(4-bromophenyl)sulfonyl-2-phenylpropan-2-ol
CID 1471130
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
2-(4-chlorophenyl)sulfonyl-1,1-diphenylethanol
CID 1480392
1-(benzenesulfonyl)-3-bromo-2-phenylpropan-2-ol
CID 14580196
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
N-(2-methoxy-2-phenylbutyl)-4-propan-2-ylbenzenesulfonamide
CID 90599639
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol (CID 177419256) is 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol is COC(CO)(CS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol?
The InChIKey is CCSFKZDSDLEYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4S/c1-19(2,3)16-10-12-18(13-11-16)25(22,23)15-20(14-21,24-4)17-8-6-5-7-9-17/h5-13,21H,14-15H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol?
3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol has a molecular weight of 362.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-2-methoxy-2-phenylpropan-1-ol is sourced from PubChem (CID 177419256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).