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

C11H24O4S — CID 79450281

IUPAC2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)CCCS(=O)(=O)CC
InChIInChI=1S/C11H24O4S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h12-13H,3-10H2,1-2H3
InChIKeyRAFSSIJCYALKNS-UHFFFAOYSA-N
MW252.38 g/mol
LogP0.97
Rot. Bonds9

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

2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol (PubChem CID 79450281) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
PubChem CID79450281
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)CCCS(=O)(=O)CC
InChIInChI=1S/C11H24O4S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h12-13H,3-10H2,1-2H3
InChIKeyRAFSSIJCYALKNS-UHFFFAOYSA-N
XLogP0.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-bis(chloromethyl)-1-ethylsulfonylheptane
CID 79447311
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
3-ethyl-6-ethylsulfonylhexan-3-ol
CID 65144971
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
4-ethyl-4-(hydroxymethyl)hexane-1-sulfonamide
CID 10727803
4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
CID 66048272
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
1-ethylsulfonyl-6-methyl-4-(2-methylpropyl)heptan-4-ol
CID 114865370
2-(iodomethyl)-2-propylhexan-1-ol
CID 154188986

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol (CID 79450281) is 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol is CCCC(CO)(CO)CCCS(=O)(=O)CC.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol?
The InChIKey is RAFSSIJCYALKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4S/c1-3-6-11(9-12,10-13)7-5-8-16(14,15)4-2/h12-13H,3-10H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol?
2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol has a molecular weight of 252.38 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-2-propylpropane-1,3-diol is sourced from PubChem (CID 79450281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).