(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate

C6H9O7S- — CID 140639030

IUPAC(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate
SMILESO=C(O)C1C[C@H](O)C(S(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1
InChIKeyNWQCYKLHQCOTMO-KLFYCJEISA-M
MW225.20 g/mol
LogP-1.87
Rot. Bonds2

About (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate

(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate (PubChem CID 140639030) has the molecular formula C6H9O7S- and a molecular weight of 225.20 g/mol. Its IUPAC name is (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate.

Molecular Properties

Compound Name(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate
PubChem CID140639030
Molecular FormulaC6H9O7S-
Molecular Weight225.20 g/mol
Exact Mass225.01
IUPAC Name(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate
SMILESO=C(O)C1C[C@H](O)C(S(=O)(=O)[O-])CO1
InChIInChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1
InChIKeyNWQCYKLHQCOTMO-KLFYCJEISA-M
XLogP-1.87
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate?
The IUPAC name of (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate (CID 140639030) is (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate.
What is the SMILES notation for (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate?
The canonical SMILES for (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate is O=C(O)C1C[C@H](O)C(S(=O)(=O)[O-])CO1.
What is the InChIKey of (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate?
The InChIKey is NWQCYKLHQCOTMO-KLFYCJEISA-M. The full InChI is InChI=1S/C6H10O7S/c7-3-1-4(6(8)9)13-2-5(3)14(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/p-1/t3-,4?,5?/m0/s1.
What are the key properties of (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate?
(4S)-6-carboxy-4-hydroxyoxane-3-sulfonate has a molecular weight of 225.20 g/mol, XLogP of -1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-carboxy-4-hydroxyoxane-3-sulfonate is sourced from PubChem (CID 140639030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).