[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C12H22O11S — CID 167713171

IUPAC[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
SMILESCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11S/c1-2-8(14)22-6(3-13)4-21-12-11(17)10(16)9(15)7(23-12)5-24(18,19)20/h6-7,9-13,15-17H,2-5H2,1H3,(H,18,19,20)/t6-,7-,9-,10+,11-,12-/m1/s1
InChIKeyVXYFXPNRGPMFSI-NIXUXMNCSA-N
MW374.36 g/mol
LogP-2.99
Rot. Bonds8

About [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 167713171) has the molecular formula C12H22O11S and a molecular weight of 374.36 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
PubChem CID167713171
Molecular FormulaC12H22O11S
Molecular Weight374.36 g/mol
Exact Mass374.09
IUPAC Name[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
SMILESCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11S/c1-2-8(14)22-6(3-13)4-21-12-11(17)10(16)9(15)7(23-12)5-24(18,19)20/h6-7,9-13,15-17H,2-5H2,1H3,(H,18,19,20)/t6-,7-,9-,10+,11-,12-/m1/s1
InChIKeyVXYFXPNRGPMFSI-NIXUXMNCSA-N
XLogP-2.99
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 167713171) is [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
The InChIKey is VXYFXPNRGPMFSI-NIXUXMNCSA-N. The full InChI is InChI=1S/C12H22O11S/c1-2-8(14)22-6(3-13)4-21-12-11(17)10(16)9(15)7(23-12)5-24(18,19)20/h6-7,9-13,15-17H,2-5H2,1H3,(H,18,19,20)/t6-,7-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 374.36 g/mol, XLogP of -2.99, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-3-hydroxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 167713171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).