[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C11H20O11S — CID 137347954

IUPAC[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1
InChIKeyGWOURQAWIHLHOD-MPVQUNCYSA-N
MW360.34 g/mol
LogP-3.38
Rot. Bonds7

About [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 137347954) has the molecular formula C11H20O11S and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID137347954
Molecular FormulaC11H20O11S
Molecular Weight360.34 g/mol
Exact Mass360.07
IUPAC Name[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1
InChIKeyGWOURQAWIHLHOD-MPVQUNCYSA-N
XLogP-3.38
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-3.38
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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Related Compounds

Sulfoquinovose
CID 10880539
Sulfoquinovosyl dipalmitoyl glyceride
CID 159321
(2S)-2,3-Bis((1-oxohexadecyl)oxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
CID 481096
sodium [(2S,3S,4S,5R,6R)-6-[1,3-di(hexanoyloxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 45267619
6-Sulfo-alpha-D-quinovose
CID 25201702
1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
CID 14463145
6-Sulfo-beta-D-quinovose
CID 132497765
1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol
CID 14463142
Teprosulvose
CID 25141454
[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-3-octanoyloxy-2-propanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 448048
sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
CID 25169386
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxyoxan-2-yl]methanesulfonic acid
CID 102300642

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 137347954) is [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC(=O)OC[C@@H](O)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)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is GWOURQAWIHLHOD-MPVQUNCYSA-N. The full InChI is InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 360.34 g/mol, XLogP of -3.38, 7 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)-6-[(2S)-3-acetyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 137347954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).