2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol

C14H21ClO4S — CID 106734816

IUPAC2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
SMILESCC(C)S(=O)(=O)CCC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-11(2)20(18,19)7-6-14(9-16,10-17)12-4-3-5-13(15)8-12/h3-5,8,11,16-17H,6-7,9-10H2,1-2H3
InChIKeyZOIKQRCHRKFKIJ-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.78
Rot. Bonds7

About 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol

2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol (PubChem CID 106734816) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
PubChem CID106734816
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol
SMILESCC(C)S(=O)(=O)CCC(CO)(CO)c1cccc(Cl)c1
InChIInChI=1S/C14H21ClO4S/c1-11(2)20(18,19)7-6-14(9-16,10-17)12-4-3-5-13(15)8-12/h3-5,8,11,16-17H,6-7,9-10H2,1-2H3
InChIKeyZOIKQRCHRKFKIJ-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 113474741
2-(3-chlorophenyl)-2-(2-ethylbutyl)propane-1,3-diol
CID 82934889
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
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2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
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1-tert-butyl-3-chlorobenzene;sulfuryl dichloride
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CID 83169386
2-(3-chlorophenyl)-2-(thiophen-3-ylmethyl)propane-1,3-diol
CID 79447253
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
2-(3-chlorophenyl)-2-(furan-3-ylmethyl)propane-1,3-diol
CID 83182538
3-(3-chlorophenyl)-3-ethylpentan-1-amine
CID 83823434
2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropan-1-ol
CID 156884075

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol?
The IUPAC name of 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol (CID 106734816) is 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol?
The canonical SMILES for 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol is CC(C)S(=O)(=O)CCC(CO)(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol?
The InChIKey is ZOIKQRCHRKFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-11(2)20(18,19)7-6-14(9-16,10-17)12-4-3-5-13(15)8-12/h3-5,8,11,16-17H,6-7,9-10H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol?
2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol has a molecular weight of 320.84 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(2-propan-2-ylsulfonylethyl)propane-1,3-diol is sourced from PubChem (CID 106734816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).