2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H40O15S2 — CID 88690617

IUPAC2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11.C8H18O4S2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-5-8(4,13(9,10)6-2)14(11,12)7-3/h4-11,13-20H,1-3H2;5-7H2,1-4H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1
InChIKeyUNQGYEOITQUMIL-AKSHDPDZSA-N
MW584.66 g/mol
LogP-4.41
Rot. Bonds10

About 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 88690617) has the molecular formula C20H40O15S2 and a molecular weight of 584.66 g/mol. Its IUPAC name is 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID88690617
Molecular FormulaC20H40O15S2
Molecular Weight584.66 g/mol
Exact Mass584.18
IUPAC Name2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11.C8H18O4S2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-5-8(4,13(9,10)6-2)14(11,12)7-3/h4-11,13-20H,1-3H2;5-7H2,1-4H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1
InChIKeyUNQGYEOITQUMIL-AKSHDPDZSA-N
XLogP-4.41
TPSA257.81 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 5-4.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 88690617) is 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UNQGYEOITQUMIL-AKSHDPDZSA-N. The full InChI is InChI=1S/C12H22O11.C8H18O4S2/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;1-5-8(4,13(9,10)6-2)14(11,12)7-3/h4-11,13-20H,1-3H2;5-7H2,1-4H3/t4-,5-,6-,7-,8+,9-,10+,11-,12+;/m1./s1.
What are the key properties of 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 584.66 g/mol, XLogP of -4.41, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfonyl)butane;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 88690617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).