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

C9H18O10S — CID 44575488

IUPAC[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyJTXHNMDHGMNPEG-NZJLWHDDSA-N
MW318.30 g/mol
LogP-3.95
Rot. Bonds6

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

[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 44575488) has the molecular formula C9H18O10S and a molecular weight of 318.30 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID44575488
Molecular FormulaC9H18O10S
Molecular Weight318.30 g/mol
Exact Mass318.06
IUPAC Name[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESO=S(=O)(O)C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyJTXHNMDHGMNPEG-NZJLWHDDSA-N
XLogP-3.95
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 5-3.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 44575488) is [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is O=S(=O)(O)C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is JTXHNMDHGMNPEG-NZJLWHDDSA-N. The full InChI is InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 318.30 g/mol, XLogP of -3.95, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 44575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).