4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile

C17H17NO5S — CID 1485355

IUPAC4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile
SMILESCOc1ccccc1S(=O)(=O)C[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C17H17NO5S/c1-22-16-4-2-3-5-17(16)24(20,21)12-14(19)11-23-15-8-6-13(10-18)7-9-15/h2-9,14,19H,11-12H2,1H3/t14-/m0/s1
InChIKeyDBRBTNYFELUUKN-AWEZNQCLSA-N
MW347.39 g/mol
LogP1.78
Rot. Bonds7

About 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile

4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile (PubChem CID 1485355) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile
PubChem CID1485355
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile
SMILESCOc1ccccc1S(=O)(=O)C[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C17H17NO5S/c1-22-16-4-2-3-5-17(16)24(20,21)12-14(19)11-23-15-8-6-13(10-18)7-9-15/h2-9,14,19H,11-12H2,1H3/t14-/m0/s1
InChIKeyDBRBTNYFELUUKN-AWEZNQCLSA-N
XLogP1.78
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5156098
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N-(4-cyanophenyl)-2-methoxybenzenesulfonamide
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4-(3-bromo-2-hydroxypropoxy)benzonitrile
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4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
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1-(2,4-dichlorophenoxy)-3-(2,5-dimethoxyphenyl)sulfonylpropan-2-ol
CID 23847581
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
4-[(2R)-2-hydroxyhexoxy]benzonitrile
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CID 60720665

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile (CID 1485355) is 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile is COc1ccccc1S(=O)(=O)C[C@@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile?
The InChIKey is DBRBTNYFELUUKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-16-4-2-3-5-17(16)24(20,21)12-14(19)11-23-15-8-6-13(10-18)7-9-15/h2-9,14,19H,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile has a molecular weight of 347.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile is sourced from PubChem (CID 1485355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).