[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate

C9H15O10S- — CID 91820441

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate
SMILESO=C(CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1
InChIKeyQIDXYXWDZKLVBN-ZEBDFXRSSA-M
MW315.28 g/mol
LogP-4.08
Rot. Bonds6

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate (PubChem CID 91820441) has the molecular formula C9H15O10S- and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate
PubChem CID91820441
Molecular FormulaC9H15O10S-
Molecular Weight315.28 g/mol
Exact Mass315.04
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate
SMILESO=C(CO)CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1
InChIKeyQIDXYXWDZKLVBN-ZEBDFXRSSA-M
XLogP-4.08
TPSA173.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-4.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

potassium [(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 127050323
sodium [6-(2-ethynoxy-3-methoxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 23564038
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
sodium [(2S,3S,4S,5R,6S)-6-(2-hexadecanoyloxy-3-octadecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
CID 101054759
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)
CID 87348636
(2S,5S)-2-ethoxy-6-ethyloxane-3,4,5-triol
CID 167273619
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonic acid
CID 127048443

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate (CID 91820441) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate is O=C(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,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate?
The InChIKey is QIDXYXWDZKLVBN-ZEBDFXRSSA-M. The full InChI is InChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate?
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate has a molecular weight of 315.28 g/mol, XLogP of -4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-2-oxopropoxy)oxan-2-yl]methanesulfonate is sourced from PubChem (CID 91820441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).