4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol

C22H30O4S — CID 150908554

IUPAC4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccccc1S(=O)(=O)c1ccccc1CCC(C)(C)O
InChIInChI=1S/C22H30O4S/c1-21(2,23)15-13-17-9-5-7-11-19(17)27(25,26)20-12-8-6-10-18(20)14-16-22(3,4)24/h5-12,23-24H,13-16H2,1-4H3
InChIKeyLBMSUQBGQLKWQL-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.93
Rot. Bonds8

About 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol

4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol (PubChem CID 150908554) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol
PubChem CID150908554
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccccc1S(=O)(=O)c1ccccc1CCC(C)(C)O
InChIInChI=1S/C22H30O4S/c1-21(2,23)15-13-17-9-5-7-11-19(17)27(25,26)20-12-8-6-10-18(20)14-16-22(3,4)24/h5-12,23-24H,13-16H2,1-4H3
InChIKeyLBMSUQBGQLKWQL-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
2-(2-((2-Isopropylphenyl)sulfinyl)phenyl)-2-propanol
CID 329524
1-[(4-Methylphenyl)sulfonyl]-2-phenylpropan-2-ol
CID 15850358
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281
(1S,2R)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061760
(1S,2S)-1-fluoro-2,3,3-trimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061871
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol (CID 150908554) is 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol is CC(C)(O)CCc1ccccc1S(=O)(=O)c1ccccc1CCC(C)(C)O.
What is the InChIKey of 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol?
The InChIKey is LBMSUQBGQLKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-21(2,23)15-13-17-9-5-7-11-19(17)27(25,26)20-12-8-6-10-18(20)14-16-22(3,4)24/h5-12,23-24H,13-16H2,1-4H3.
What are the key properties of 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol?
4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol has a molecular weight of 390.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-hydroxy-3-methylbutyl)phenyl]sulfonylphenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 150908554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).