3-(3-phenylpropylsulfonyl)butan-2-ol

C13H20O3S — CID 122142904

IUPAC3-(3-phenylpropylsulfonyl)butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-11(14)12(2)17(15,16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
InChIKeyZOMLHIZTGXSVLF-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.80
Rot. Bonds6

About 3-(3-phenylpropylsulfonyl)butan-2-ol

3-(3-phenylpropylsulfonyl)butan-2-ol (PubChem CID 122142904) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(3-phenylpropylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name3-(3-phenylpropylsulfonyl)butan-2-ol
PubChem CID122142904
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(3-phenylpropylsulfonyl)butan-2-ol
SMILESCC(O)C(C)S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-11(14)12(2)17(15,16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3
InChIKeyZOMLHIZTGXSVLF-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-chloropropyl]sulfonylpropylbenzene
CID 94036807
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
3-methyl-6-phenylhexan-2-ol
CID 54498182
6-phenyl-3-propan-2-ylhexan-2-ol
CID 62914612
3-methyl-2-(2-phenylethylsulfonyl)butanoic acid
CID 105354653
1-methylsulfonyl-5-phenylpentan-2-ol
CID 15270511
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
butane-2,3-diol;2-phenylethanol
CID 175116943
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylsulfonyl)butan-2-ol?
The IUPAC name of 3-(3-phenylpropylsulfonyl)butan-2-ol (CID 122142904) is 3-(3-phenylpropylsulfonyl)butan-2-ol.
What is the SMILES notation for 3-(3-phenylpropylsulfonyl)butan-2-ol?
The canonical SMILES for 3-(3-phenylpropylsulfonyl)butan-2-ol is CC(O)C(C)S(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylsulfonyl)butan-2-ol?
The InChIKey is ZOMLHIZTGXSVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11(14)12(2)17(15,16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,6,9-10H2,1-2H3.
What are the key properties of 3-(3-phenylpropylsulfonyl)butan-2-ol?
3-(3-phenylpropylsulfonyl)butan-2-ol has a molecular weight of 256.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylsulfonyl)butan-2-ol is sourced from PubChem (CID 122142904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).