[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate

C17H34O7S — CID 101464980

IUPAC[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H34O7S/c1-2-3-4-5-6-7-8-9-10-11-12-25(21,22)24-17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyIDNQTZNFSRLKOI-NCOADZHNSA-N
MW382.52 g/mol
LogP1.69
Rot. Bonds14

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate (PubChem CID 101464980) has the molecular formula C17H34O7S and a molecular weight of 382.52 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
PubChem CID101464980
Molecular FormulaC17H34O7S
Molecular Weight382.52 g/mol
Exact Mass382.20
IUPAC Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H34O7S/c1-2-3-4-5-6-7-8-9-10-11-12-25(21,22)24-17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1
InChIKeyIDNQTZNFSRLKOI-NCOADZHNSA-N
XLogP1.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2-(2-hexadecylsulfonylethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56610735
(2S,3S,4S,5R)-2-dodecylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 42632361
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate?
The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate (CID 101464980) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate?
The InChIKey is IDNQTZNFSRLKOI-NCOADZHNSA-N. The full InChI is InChI=1S/C17H34O7S/c1-2-3-4-5-6-7-8-9-10-11-12-25(21,22)24-17-16(20)15(19)14(13-18)23-17/h14-20H,2-13H2,1H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate?
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate has a molecular weight of 382.52 g/mol, XLogP of 1.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate is sourced from PubChem (CID 101464980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).