sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate

C8H15NaO8S — CID 25169386

IUPACsodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
SMILESCO[C@H]1O[C@H](CCS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C8H16O8S.Na/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14;/h4-11H,2-3H2,1H3,(H,12,13,14);/q;+1/p-1/t4-,5-,6+,7+,8+;/m1./s1
InChIKeyBOKKQCSYWVVONR-CEHJRZNHSA-M
MW294.26 g/mol
LogP-5.62
Rot. Bonds4

About sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate

sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate (PubChem CID 25169386) has the molecular formula C8H15NaO8S and a molecular weight of 294.26 g/mol. Its IUPAC name is sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
PubChem CID25169386
Molecular FormulaC8H15NaO8S
Molecular Weight294.26 g/mol
Exact Mass294.04
IUPAC Namesodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate
SMILESCO[C@H]1O[C@H](CCS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C8H16O8S.Na/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14;/h4-11H,2-3H2,1H3,(H,12,13,14);/q;+1/p-1/t4-,5-,6+,7+,8+;/m1./s1
InChIKeyBOKKQCSYWVVONR-CEHJRZNHSA-M
XLogP-5.62
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-5.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate?
The IUPAC name of sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate (CID 25169386) is sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate.
What is the SMILES notation for sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate?
The canonical SMILES for sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate is CO[C@H]1O[C@H](CCS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate?
The InChIKey is BOKKQCSYWVVONR-CEHJRZNHSA-M. The full InChI is InChI=1S/C8H16O8S.Na/c1-15-8-7(11)6(10)5(9)4(16-8)2-3-17(12,13)14;/h4-11H,2-3H2,1H3,(H,12,13,14);/q;+1/p-1/t4-,5-,6+,7+,8+;/m1./s1.
What are the key properties of sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate?
sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate has a molecular weight of 294.26 g/mol, XLogP of -5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethanesulfonate is sourced from PubChem (CID 25169386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).