8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate

C29H60O6S — CID 118575345

IUPAC8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate
SMILESCCCCCCOCCCCCCCCOS(=O)(=O)CC(O)CCCCCCCOCCCCCC
InChIInChI=1S/C29H60O6S/c1-3-5-7-17-23-33-25-19-13-9-10-15-21-27-35-36(31,32)28-29(30)22-16-12-11-14-20-26-34-24-18-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyVYZQJSDIIVJNEX-UHFFFAOYSA-N
MW536.86 g/mol
LogP7.57
Rot. Bonds30

About 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate

8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate (PubChem CID 118575345) has the molecular formula C29H60O6S and a molecular weight of 536.86 g/mol. Its IUPAC name is 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate.

Molecular Properties

Compound Name8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate
PubChem CID118575345
Molecular FormulaC29H60O6S
Molecular Weight536.86 g/mol
Exact Mass536.41
IUPAC Name8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate
SMILESCCCCCCOCCCCCCCCOS(=O)(=O)CC(O)CCCCCCCOCCCCCC
InChIInChI=1S/C29H60O6S/c1-3-5-7-17-23-33-25-19-13-9-10-15-21-27-35-36(31,32)28-29(30)22-16-12-11-14-20-26-34-24-18-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyVYZQJSDIIVJNEX-UHFFFAOYSA-N
XLogP7.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 57.57
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_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118575709
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CID 19028519
1,19-dibutoxynonadecan-10-ol
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1-octoxydecan-2-ol
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CID 88758338
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
17-(hydroxymethoxy)heptadecan-7-ol
CID 122659082
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
4-butoxy-1-methylsulfonylbutan-2-ol
CID 115001591
bis(3-hexoxypropyl) sulfate
CID 139845289
azane;sulfuric acid;1-undecoxyundecane
CID 174702560

Frequently Asked Questions

What is the IUPAC name of 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate?
The IUPAC name of 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate (CID 118575345) is 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate.
What is the SMILES notation for 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate?
The canonical SMILES for 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate is CCCCCCOCCCCCCCCOS(=O)(=O)CC(O)CCCCCCCOCCCCCC.
What is the InChIKey of 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate?
The InChIKey is VYZQJSDIIVJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O6S/c1-3-5-7-17-23-33-25-19-13-9-10-15-21-27-35-36(31,32)28-29(30)22-16-12-11-14-20-26-34-24-18-8-6-4-2/h29-30H,3-28H2,1-2H3.
What are the key properties of 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate?
8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate has a molecular weight of 536.86 g/mol, XLogP of 7.57, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate is sourced from PubChem (CID 118575345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).