11-hydroxy-9-sulfonatooctadecanoate

C18H34O6S-2 — CID 59169433

IUPAC11-hydroxy-9-sulfonatooctadecanoate
SMILESCCCCCCCC(O)CC(CCCCCCCC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C18H36O6S/c1-2-3-4-6-9-12-16(19)15-17(25(22,23)24)13-10-7-5-8-11-14-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H,22,23,24)/p-2
InChIKeySFNBDWVTUNQRCW-UHFFFAOYSA-L
MW378.53 g/mol
LogP2.49
Rot. Bonds17

About 11-hydroxy-9-sulfonatooctadecanoate

11-hydroxy-9-sulfonatooctadecanoate (PubChem CID 59169433) has the molecular formula C18H34O6S-2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 11-hydroxy-9-sulfonatooctadecanoate.

Molecular Properties

Compound Name11-hydroxy-9-sulfonatooctadecanoate
PubChem CID59169433
Molecular FormulaC18H34O6S-2
Molecular Weight378.53 g/mol
Exact Mass378.21
IUPAC Name11-hydroxy-9-sulfonatooctadecanoate
SMILESCCCCCCCC(O)CC(CCCCCCCC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C18H36O6S/c1-2-3-4-6-9-12-16(19)15-17(25(22,23)24)13-10-7-5-8-11-14-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H,22,23,24)/p-2
InChIKeySFNBDWVTUNQRCW-UHFFFAOYSA-L
XLogP2.49
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-10-sulfonatooctadecanoate
CID 59408839
aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
CID 71432168
CID 71432168
8-hydroxydodecanoate
CID 155802527
5-hydroxyoctadecanoate
CID 126456525
10-hydroxy-9-sulfonatooctadecanoate
CID 59169447
potassium 5-hydroxyhexadecanoate
CID 171774657
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
potassium;sodium;3-sulfonatotetradecanoate
CID 174573744
tridecane-6-sulfonate
CID 140615797
tetrasilver;tetrakis(decanoate)
CID 173175314

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-9-sulfonatooctadecanoate?
The IUPAC name of 11-hydroxy-9-sulfonatooctadecanoate (CID 59169433) is 11-hydroxy-9-sulfonatooctadecanoate.
What is the SMILES notation for 11-hydroxy-9-sulfonatooctadecanoate?
The canonical SMILES for 11-hydroxy-9-sulfonatooctadecanoate is CCCCCCCC(O)CC(CCCCCCCC(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 11-hydroxy-9-sulfonatooctadecanoate?
The InChIKey is SFNBDWVTUNQRCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O6S/c1-2-3-4-6-9-12-16(19)15-17(25(22,23)24)13-10-7-5-8-11-14-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H,22,23,24)/p-2.
What are the key properties of 11-hydroxy-9-sulfonatooctadecanoate?
11-hydroxy-9-sulfonatooctadecanoate has a molecular weight of 378.53 g/mol, XLogP of 2.49, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-9-sulfonatooctadecanoate is sourced from PubChem (CID 59169433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).