1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol

C16H17ClO3S — CID 3728084

IUPAC1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO3S/c1-16(18,14-7-9-15(17)10-8-14)12-21(19,20)11-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3
InChIKeyCUNAJEGIZVASRP-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.16
Rot. Bonds5

About 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol

1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol (PubChem CID 3728084) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol
PubChem CID3728084
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol
SMILESCC(O)(CS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO3S/c1-16(18,14-7-9-15(17)10-8-14)12-21(19,20)11-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3
InChIKeyCUNAJEGIZVASRP-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Rac-2-(4-(2-chlorophenylsulfonyl)phenyl)propan-2-ol
CID 11688174
2-[(4-Chlorobenzyl)sulfinyl]-1,1-diphenyl-1-ethanol
CID 2765169
2-(Benzylsulfinyl)-1,1-bis(4-chlorophenyl)-1-ethanol
CID 2765180
1-(Benzylsulfonyl)-2-(4-methylphenyl)-2-propanol
CID 3571091
1-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanol
CID 4328843
(2R*,4R*,6S*)-2-(4-Chlorophenyl)-6-((ethylthio)methyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224073
1-(Benzylsulfonyl)-2-phenyl-2-propanol
CID 4255750
2-(4-Chlorophenyl)-1-[(4-methylbenzyl)sulfonyl]-2-propanol
CID 3726665
1-(Benzylsulfonyl)-2-(2-chlorophenyl)-2-propanol
CID 4359649
1-[(2-Chlorobenzyl)sulfonyl]-2-(4-methylphenyl)-2-propanol
CID 4552303
1-[(4-Methylbenzyl)sulfonyl]-2-phenyl-2-propanol
CID 4309412
(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol
CID 135062247

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol?
The IUPAC name of 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol (CID 3728084) is 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol is CC(O)(CS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol?
The InChIKey is CUNAJEGIZVASRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-16(18,14-7-9-15(17)10-8-14)12-21(19,20)11-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3.
What are the key properties of 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol?
1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol has a molecular weight of 324.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-(4-chlorophenyl)propan-2-ol is sourced from PubChem (CID 3728084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).