3-hydroxypropylsulfonyl (Z)-octadec-9-enoate

C21H40O5S — CID 175577720

IUPAC3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)CCCO
InChIInChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-27(24,25)20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9-
InChIKeyRDKOUALFLBZCSJ-KTKRTIGZSA-N
MW404.61 g/mol
LogP5.28
Rot. Bonds19

About 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate

3-hydroxypropylsulfonyl (Z)-octadec-9-enoate (PubChem CID 175577720) has the molecular formula C21H40O5S and a molecular weight of 404.61 g/mol. Its IUPAC name is 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
PubChem CID175577720
Molecular FormulaC21H40O5S
Molecular Weight404.61 g/mol
Exact Mass404.26
IUPAC Name3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)CCCO
InChIInChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-27(24,25)20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9-
InChIKeyRDKOUALFLBZCSJ-KTKRTIGZSA-N
XLogP5.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethylsulfonyl hexanoate
CID 23466399
potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
sodium hexadec-9-enoyl sulfate
CID 173151539
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate?
The IUPAC name of 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate (CID 175577720) is 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OS(=O)(=O)CCCO.
What is the InChIKey of 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate?
The InChIKey is RDKOUALFLBZCSJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-27(24,25)20-17-19-22/h9-10,22H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate?
3-hydroxypropylsulfonyl (Z)-octadec-9-enoate has a molecular weight of 404.61 g/mol, XLogP of 5.28, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropylsulfonyl (Z)-octadec-9-enoate is sourced from PubChem (CID 175577720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).