2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol

C13H28O12S4 — CID 54321550

IUPAC2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol
SMILESO=S(=O)(CCO)CC(CS(=O)(=O)CCO)(CS(=O)(=O)CCO)CS(=O)(=O)CCO
InChIInChI=1S/C13H28O12S4/c14-1-5-26(18,19)9-13(10-27(20,21)6-2-15,11-28(22,23)7-3-16)12-29(24,25)8-4-17/h14-17H,1-12H2
InChIKeySSAPQGODUOVSCG-UHFFFAOYSA-N
MW504.62 g/mol
LogP-4.40
Rot. Bonds16

About 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol

2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol (PubChem CID 54321550) has the molecular formula C13H28O12S4 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol
PubChem CID54321550
Molecular FormulaC13H28O12S4
Molecular Weight504.62 g/mol
Exact Mass504.05
IUPAC Name2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol
SMILESO=S(=O)(CCO)CC(CS(=O)(=O)CCO)(CS(=O)(=O)CCO)CS(=O)(=O)CCO
InChIInChI=1S/C13H28O12S4/c14-1-5-26(18,19)9-13(10-27(20,21)6-2-15,11-28(22,23)7-3-16)12-29(24,25)8-4-17/h14-17H,1-12H2
InChIKeySSAPQGODUOVSCG-UHFFFAOYSA-N
XLogP-4.40
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 5-4.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol?
The IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol (CID 54321550) is 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol.
What is the SMILES notation for 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol?
The canonical SMILES for 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol is O=S(=O)(CCO)CC(CS(=O)(=O)CCO)(CS(=O)(=O)CCO)CS(=O)(=O)CCO.
What is the InChIKey of 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol?
The InChIKey is SSAPQGODUOVSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O12S4/c14-1-5-26(18,19)9-13(10-27(20,21)6-2-15,11-28(22,23)7-3-16)12-29(24,25)8-4-17/h14-17H,1-12H2.
What are the key properties of 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol?
2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol has a molecular weight of 504.62 g/mol, XLogP of -4.40, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylsulfonyl)-2,2-bis(2-hydroxyethylsulfonylmethyl)propyl]sulfonylethanol is sourced from PubChem (CID 54321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).