2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol

C14H21ClO3S — CID 106734361

IUPAC2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
SMILESCCCS(=O)(=O)CCC(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO3S/c1-2-8-19(17,18)9-7-13(11-16)10-12-3-5-14(15)6-4-12/h3-6,13,16H,2,7-11H2,1H3
InChIKeyMBAPJDCYSWXUCG-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.71
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol

2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol (PubChem CID 106734361) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
PubChem CID106734361
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
SMILESCCCS(=O)(=O)CCC(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO3S/c1-2-8-19(17,18)9-7-13(11-16)10-12-3-5-14(15)6-4-12/h3-6,13,16H,2,7-11H2,1H3
InChIKeyMBAPJDCYSWXUCG-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734373
2-[(4-chlorophenyl)methyl]butan-1-ol
CID 50898989
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746
4-butoxy-2-[(4-chlorophenyl)methyl]butan-1-ol
CID 66058003
3-[(4-chlorophenyl)methyl]hexan-1-ol
CID 143267872
2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66058632
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine
CID 106729723
2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
CID 62514170
2-[(3,5-dichlorophenyl)methyl]pentan-1-ol
CID 78018332
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol (CID 106734361) is 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol is CCCS(=O)(=O)CCC(CO)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The InChIKey is MBAPJDCYSWXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-2-8-19(17,18)9-7-13(11-16)10-12-3-5-14(15)6-4-12/h3-6,13,16H,2,7-11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol has a molecular weight of 304.84 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol is sourced from PubChem (CID 106734361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).