2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol

C14H22O4S — CID 79449954

IUPAC2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
SMILESCCS(=O)(=O)CCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C14H22O4S/c1-2-19(17,18)10-6-9-14(11-15,12-16)13-7-4-3-5-8-13/h3-5,7-8,15-16H,2,6,9-12H2,1H3
InChIKeyPIEJTDRFGPNZOH-UHFFFAOYSA-N
MW286.39 g/mol
LogP1.12
Rot. Bonds8

About 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol

2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol (PubChem CID 79449954) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
PubChem CID79449954
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
SMILESCCS(=O)(=O)CCCC(CO)(CO)c1ccccc1
InChIInChI=1S/C14H22O4S/c1-2-19(17,18)10-6-9-14(11-15,12-16)13-7-4-3-5-8-13/h3-5,7-8,15-16H,2,6,9-12H2,1H3
InChIKeyPIEJTDRFGPNZOH-UHFFFAOYSA-N
XLogP1.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(bromomethyl)-6-ethylsulfonylhexan-3-yl]benzene
CID 66050254
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
N,2-diethyl-5-ethylsulfonyl-2-phenylpentan-1-amine
CID 65096866
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289
2-(4-chlorophenyl)-2-(2-ethylsulfonylethyl)propane-1,3-diol
CID 79450052
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-(methylaminomethyl)-2-phenylbutan-1-ol
CID 13463568
1-chloro-2-[1-chloro-2-(chloromethyl)-5-ethylsulfonylpentan-2-yl]benzene
CID 79453920
2-(4-bromophenyl)-2-(2-propylsulfonylethyl)propane-1,3-diol
CID 106734821
6-methylsulfonyl-3-phenylhexan-3-ol
CID 65146576
5-ethylsulfonyl-2-methyl-1-phenylpentan-2-amine
CID 65098048

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol (CID 79449954) is 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol.
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol is CCS(=O)(=O)CCCC(CO)(CO)c1ccccc1.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol?
The InChIKey is PIEJTDRFGPNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-2-19(17,18)10-6-9-14(11-15,12-16)13-7-4-3-5-8-13/h3-5,7-8,15-16H,2,6,9-12H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol?
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol has a molecular weight of 286.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol is sourced from PubChem (CID 79449954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).