(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid

C6H14O7S — CID 166513902

IUPAC(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](O)[C@@H](O)[C@@H](O)CCO
InChIInChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
InChIKeyCASIPAVAJJTHFL-ZLUOBGJFSA-N
MW230.24 g/mol
LogP-2.66
Rot. Bonds6

About (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid

(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid (PubChem CID 166513902) has the molecular formula C6H14O7S and a molecular weight of 230.24 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid
PubChem CID166513902
Molecular FormulaC6H14O7S
Molecular Weight230.24 g/mol
Exact Mass230.05
IUPAC Name(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](O)[C@@H](O)[C@@H](O)CCO
InChIInChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
InChIKeyCASIPAVAJJTHFL-ZLUOBGJFSA-N
XLogP-2.66
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octane-1,3,4,5-tetrol
CID 18506400
3,5-dihydroxypentane-1-sulfonic acid
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heptane-1,2,3,4,5,7-hexol
CID 88922638
6-(2,3,4,6-tetrahydroxyhexylamino)hexane-1,3,4,5-tetrol
CID 171850439
(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid
CID 91281326
potassium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173180186
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
CID 87079016
CID 87079016
2-amino-6-hydroxyhexane-1-sulfonic acid
CID 175063690
sodium;3-chloro-2-hydroxypropane-1-sulfonic acid;hydride
CID 173003545
(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
CID 87503461
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid?
The IUPAC name of (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid (CID 166513902) is (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid.
What is the SMILES notation for (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid?
The canonical SMILES for (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid is O=S(=O)(O)C[C@H](O)[C@@H](O)[C@@H](O)CCO.
What is the InChIKey of (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid?
The InChIKey is CASIPAVAJJTHFL-ZLUOBGJFSA-N. The full InChI is InChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid?
(2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid has a molecular weight of 230.24 g/mol, XLogP of -2.66, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4,6-tetrahydroxyhexane-1-sulfonic acid is sourced from PubChem (CID 166513902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).