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

C9H17O10S- — CID 100920818

IUPAC[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
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)/p-1/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyJTXHNMDHGMNPEG-NZJLWHDDSA-M
MW317.29 g/mol
LogP-4.29
Rot. Bonds6

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

[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (PubChem CID 100920818) has the molecular formula C9H17O10S- and a molecular weight of 317.29 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
PubChem CID100920818
Molecular FormulaC9H17O10S-
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
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)/p-1/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKeyJTXHNMDHGMNPEG-NZJLWHDDSA-M
XLogP-4.29
TPSA176.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 5-4.29
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,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate (CID 100920818) is [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate 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]methanesulfonate?
The InChIKey is JTXHNMDHGMNPEG-NZJLWHDDSA-M. 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)/p-1/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]methanesulfonate?
[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 317.29 g/mol, XLogP of -4.29, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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]methanesulfonate is sourced from PubChem (CID 100920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).