5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile

C18H17NO4S — CID 126741085

IUPAC5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(O)C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C18H17NO4S/c1-12(2)24(22,23)16-9-8-14(10-15(16)11-19)18(21)17(20)13-6-4-3-5-7-13/h3-10,12,18,21H,1-2H3
InChIKeyNNXZJBLUMATKTD-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.66
Rot. Bonds5

About 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile

5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile (PubChem CID 126741085) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile
PubChem CID126741085
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(C(O)C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C18H17NO4S/c1-12(2)24(22,23)16-9-8-14(10-15(16)11-19)18(21)17(20)13-6-4-3-5-7-13/h3-10,12,18,21H,1-2H3
InChIKeyNNXZJBLUMATKTD-UHFFFAOYSA-N
XLogP2.66
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-propan-2-ylsulfonyl-5-prop-1-en-2-ylbenzonitrile
CID 68750501
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
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2-hydroxy-1,2-diphenylethanone
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2-hydroxy-1,2-diphenylethanone;4-methylbenzene-1,2-disulfonic acid
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2-(3,4-difluorophenyl)-2-hydroxy-1-phenylethanone
CID 22004300
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
2-(3-chloro-4-fluorophenyl)-2-hydroxy-1-phenylethanone
CID 18701482
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
2-hydroxy-1,2-diphenylethanone;naphthalene-2-sulfonic acid
CID 86743112

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile?
The IUPAC name of 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile (CID 126741085) is 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile.
What is the SMILES notation for 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile?
The canonical SMILES for 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile is CC(C)S(=O)(=O)c1ccc(C(O)C(=O)c2ccccc2)cc1C#N.
What is the InChIKey of 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile?
The InChIKey is NNXZJBLUMATKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(2)24(22,23)16-9-8-14(10-15(16)11-19)18(21)17(20)13-6-4-3-5-7-13/h3-10,12,18,21H,1-2H3.
What are the key properties of 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile?
5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile has a molecular weight of 343.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-oxo-2-phenylethyl)-2-propan-2-ylsulfonylbenzonitrile is sourced from PubChem (CID 126741085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).