2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol

C16H18O3S — CID 102528480

IUPAC2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)C(CO)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyOTJITAKHGIQFAI-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.37
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol

2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol (PubChem CID 102528480) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol
PubChem CID102528480
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)C(CO)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyOTJITAKHGIQFAI-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
(4-Methanesulfonylphenyl)methanol
CID 3801026
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol (CID 102528480) is 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol is Cc1ccc(S(=O)(=O)C(CO)Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol?
The InChIKey is OTJITAKHGIQFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol?
2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol has a molecular weight of 290.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-phenylpropan-1-ol is sourced from PubChem (CID 102528480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).