2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid

C7H14O8S — CID 44589903

IUPAC2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O8S/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5+,6+,7+/m1/s1
InChIKeyJEOKWPMEMIBBBT-VEIUFWFVSA-N
MW258.25 g/mol
LogP-2.94
Rot. Bonds3

About 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid

2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid (PubChem CID 44589903) has the molecular formula C7H14O8S and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid
PubChem CID44589903
Molecular FormulaC7H14O8S
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O8S/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5+,6+,7+/m1/s1
InChIKeyJEOKWPMEMIBBBT-VEIUFWFVSA-N
XLogP-2.94
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-2.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid (CID 44589903) is 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid is O=S(=O)(O)CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid?
The InChIKey is JEOKWPMEMIBBBT-VEIUFWFVSA-N. The full InChI is InChI=1S/C7H14O8S/c8-4-3(1-2-16(12,13)14)15-7(11)6(10)5(4)9/h3-11H,1-2H2,(H,12,13,14)/t3-,4-,5+,6+,7+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid?
2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid has a molecular weight of 258.25 g/mol, XLogP of -2.94, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanesulfonic acid is sourced from PubChem (CID 44589903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).