sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

C18H37NaO11S — CID 88653725

IUPACsodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C12H24O5S.C6H14O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;7-1-3(9)5(11)6(12)4(10)2-8;/h2-11H2,1H3,(H,14,15,16);3-12H,1-2H2;/q;;+1/p-1/t;3-,4-,5-,6-;/m.1./s1
InChIKeyNULSJJHKADEMAZ-GGEYFNSMSA-M
MW484.54 g/mol
LogP-3.67
Rot. Bonds16

About sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (PubChem CID 88653725) has the molecular formula C18H37NaO11S and a molecular weight of 484.54 g/mol. Its IUPAC name is sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namesodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
PubChem CID88653725
Molecular FormulaC18H37NaO11S
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Namesodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESCCCCCCCCCCCC(=O)OS(=O)(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+]
InChIInChI=1S/C12H24O5S.C6H14O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;7-1-3(9)5(11)6(12)4(10)2-8;/h2-11H2,1H3,(H,14,15,16);3-12H,1-2H2;/q;;+1/p-1/t;3-,4-,5-,6-;/m.1./s1
InChIKeyNULSJJHKADEMAZ-GGEYFNSMSA-M
XLogP-3.67
TPSA204.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.54
LogP ≤ 5-3.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

sodium;decanoyl sulfate;ethoxyethane
CID 155316659
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
sodium hexadec-9-enoyl sulfate
CID 173151539
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
CID 173413332
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937

Frequently Asked Questions

What is the IUPAC name of sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (CID 88653725) is sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is CCCCCCCCCCCC(=O)OS(=O)(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na+].
What is the InChIKey of sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is NULSJJHKADEMAZ-GGEYFNSMSA-M. The full InChI is InChI=1S/C12H24O5S.C6H14O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16;7-1-3(9)5(11)6(12)4(10)2-8;/h2-11H2,1H3,(H,14,15,16);3-12H,1-2H2;/q;;+1/p-1/t;3-,4-,5-,6-;/m.1./s1.
What are the key properties of sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 484.54 g/mol, XLogP of -3.67, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 88653725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).