6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate

C21H44O6S — CID 118575709

IUPAC6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate
SMILESCCCCOCCCCCCOS(=O)(=O)CC(O)CCCCCOCCCC
InChIInChI=1S/C21H44O6S/c1-3-5-15-25-17-11-7-8-13-19-27-28(23,24)20-21(22)14-10-9-12-18-26-16-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyFFRJGJNBMFKGRQ-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.45
Rot. Bonds22

About 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate

6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate (PubChem CID 118575709) has the molecular formula C21H44O6S and a molecular weight of 424.64 g/mol. Its IUPAC name is 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate.

Molecular Properties

Compound Name6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate
PubChem CID118575709
Molecular FormulaC21H44O6S
Molecular Weight424.64 g/mol
Exact Mass424.29
IUPAC Name6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate
SMILESCCCCOCCCCCCOS(=O)(=O)CC(O)CCCCCOCCCC
InChIInChI=1S/C21H44O6S/c1-3-5-15-25-17-11-7-8-13-19-27-28(23,24)20-21(22)14-10-9-12-18-26-16-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyFFRJGJNBMFKGRQ-UHFFFAOYSA-N
XLogP4.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.45
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

8-hexoxyoctyl 9-hexoxy-2-hydroxynonane-1-sulfonate
CID 118575345
1,19-dibutoxynonadecan-10-ol
CID 129293593
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
CID 19028519
4-butoxy-1-methylsulfonylbutan-2-ol
CID 115001591
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
1-butoxyoctane;sulfuric acid;zinc
CID 175286221
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
bis(3-hexoxypropyl) sulfate
CID 139845289

Frequently Asked Questions

What is the IUPAC name of 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate?
The IUPAC name of 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate (CID 118575709) is 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate.
What is the SMILES notation for 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate?
The canonical SMILES for 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate is CCCCOCCCCCCOS(=O)(=O)CC(O)CCCCCOCCCC.
What is the InChIKey of 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate?
The InChIKey is FFRJGJNBMFKGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6S/c1-3-5-15-25-17-11-7-8-13-19-27-28(23,24)20-21(22)14-10-9-12-18-26-16-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate?
6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate has a molecular weight of 424.64 g/mol, XLogP of 4.45, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxyhexyl 7-butoxy-2-hydroxyheptane-1-sulfonate is sourced from PubChem (CID 118575709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).