4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol

C19H22F2O4S — CID 142260279

IUPAC4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
SMILESCCOC(C)(O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22F2O4S/c1-4-25-19(3,22)12-18(16-11-14(20)7-10-17(16)21)26(23,24)15-8-5-13(2)6-9-15/h5-11,18,22H,4,12H2,1-3H3
InChIKeyDJRVNXMBZYJDOI-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.92
Rot. Bonds7

About 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol

4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol (PubChem CID 142260279) has the molecular formula C19H22F2O4S and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
PubChem CID142260279
Molecular FormulaC19H22F2O4S
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
SMILESCCOC(C)(O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22F2O4S/c1-4-25-19(3,22)12-18(16-11-14(20)7-10-17(16)21)26(23,24)15-8-5-13(2)6-9-15/h5-11,18,22H,4,12H2,1-3H3
InChIKeyDJRVNXMBZYJDOI-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
(3R,4S)-3-(4-tert-butylphenyl)sulfonyl-4-fluoro-4-phenylbutan-1-ol
CID 154713337
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxan-2-ol
CID 135060236
5,5-Dimethyl-3-(3-fluorophenyl)-2-hydroxy-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran
CID 9863787
(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
CID 9950468
1-[2-(4-Fluorophenyl)-4,4-di(hydroxymethyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10090938

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol?
The IUPAC name of 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol (CID 142260279) is 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol.
What is the SMILES notation for 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol?
The canonical SMILES for 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol is CCOC(C)(O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol?
The InChIKey is DJRVNXMBZYJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O4S/c1-4-25-19(3,22)12-18(16-11-14(20)7-10-17(16)21)26(23,24)15-8-5-13(2)6-9-15/h5-11,18,22H,4,12H2,1-3H3.
What are the key properties of 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol?
4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol has a molecular weight of 384.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol is sourced from PubChem (CID 142260279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).