4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol

C15H23ClO3S — CID 106734378

IUPAC4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3
InChIKeyXLYXTPBJGDGGLJ-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.09
Rot. Bonds6

About 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol

4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol (PubChem CID 106734378) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
PubChem CID106734378
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3
InChIKeyXLYXTPBJGDGGLJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
CID 172914223
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
CID 106729740
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
2-(3-chlorophenyl)-N-[3-hydroxy-2-(hydroxymethyl)propyl]-N-methylethanesulfonamide
CID 154801614

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol?
The IUPAC name of 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol (CID 106734378) is 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol.
What is the SMILES notation for 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol?
The canonical SMILES for 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol is CC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Cl)c1.
What is the InChIKey of 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol?
The InChIKey is XLYXTPBJGDGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3.
What are the key properties of 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol?
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol has a molecular weight of 318.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol is sourced from PubChem (CID 106734378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).