(E,12R)-12-sulfooxyoctadec-9-enoic acid

C18H34O6S — CID 6540476

IUPAC(E,12R)-12-sulfooxyoctadec-9-enoic acid
SMILESCCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9+/t17-/m1/s1
InChIKeyCYKFQSXTIVGYDT-XLNAKTSKSA-N
MW378.53 g/mol
LogP4.91
Rot. Bonds17

About (E,12R)-12-sulfooxyoctadec-9-enoic acid

(E,12R)-12-sulfooxyoctadec-9-enoic acid (PubChem CID 6540476) has the molecular formula C18H34O6S and a molecular weight of 378.53 g/mol. Its IUPAC name is (E,12R)-12-sulfooxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(E,12R)-12-sulfooxyoctadec-9-enoic acid
PubChem CID6540476
Molecular FormulaC18H34O6S
Molecular Weight378.53 g/mol
Exact Mass378.21
IUPAC Name(E,12R)-12-sulfooxyoctadec-9-enoic acid
SMILESCCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9+/t17-/m1/s1
InChIKeyCYKFQSXTIVGYDT-XLNAKTSKSA-N
XLogP4.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;(E)-12-sulfooxyoctadec-9-enoic acid
CID 20838605
2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate
CID 6441726
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
12-carbamoyloxyoctadec-9-enoic acid
CID 123486535
17-carboxyheptadec-9-en-7-yl sulfite
CID 91325884
12-hex-1-ynoxyoctadec-9-enoic acid
CID 174877804
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of (E,12R)-12-sulfooxyoctadec-9-enoic acid?
The IUPAC name of (E,12R)-12-sulfooxyoctadec-9-enoic acid (CID 6540476) is (E,12R)-12-sulfooxyoctadec-9-enoic acid.
What is the SMILES notation for (E,12R)-12-sulfooxyoctadec-9-enoic acid?
The canonical SMILES for (E,12R)-12-sulfooxyoctadec-9-enoic acid is CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)OS(=O)(=O)O.
What is the InChIKey of (E,12R)-12-sulfooxyoctadec-9-enoic acid?
The InChIKey is CYKFQSXTIVGYDT-XLNAKTSKSA-N. The full InChI is InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9+/t17-/m1/s1.
What are the key properties of (E,12R)-12-sulfooxyoctadec-9-enoic acid?
(E,12R)-12-sulfooxyoctadec-9-enoic acid has a molecular weight of 378.53 g/mol, XLogP of 4.91, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12R)-12-sulfooxyoctadec-9-enoic acid is sourced from PubChem (CID 6540476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).