6-hydroxyhexyl benzenesulfonate

C12H18O4S — CID 139815295

IUPAC6-hydroxyhexyl benzenesulfonate
SMILESO=S(=O)(OCCCCCCO)c1ccccc1
InChIInChI=1S/C12H18O4S/c13-10-6-1-2-7-11-16-17(14,15)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2
InChIKeyPCLDJMZLFRQVMR-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.94
Rot. Bonds8

About 6-hydroxyhexyl benzenesulfonate

6-hydroxyhexyl benzenesulfonate (PubChem CID 139815295) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 6-hydroxyhexyl benzenesulfonate.

Molecular Properties

Compound Name6-hydroxyhexyl benzenesulfonate
PubChem CID139815295
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name6-hydroxyhexyl benzenesulfonate
SMILESO=S(=O)(OCCCCCCO)c1ccccc1
InChIInChI=1S/C12H18O4S/c13-10-6-1-2-7-11-16-17(14,15)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2
InChIKeyPCLDJMZLFRQVMR-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

CID 157384687
CID 157384687
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate
CID 175445836
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;tetradecyl benzenesulfonate
CID 87099151
azane;dodecyl benzenesulfonate
CID 172704339
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl benzenesulfonate?
The IUPAC name of 6-hydroxyhexyl benzenesulfonate (CID 139815295) is 6-hydroxyhexyl benzenesulfonate.
What is the SMILES notation for 6-hydroxyhexyl benzenesulfonate?
The canonical SMILES for 6-hydroxyhexyl benzenesulfonate is O=S(=O)(OCCCCCCO)c1ccccc1.
What is the InChIKey of 6-hydroxyhexyl benzenesulfonate?
The InChIKey is PCLDJMZLFRQVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c13-10-6-1-2-7-11-16-17(14,15)12-8-4-3-5-9-12/h3-5,8-9,13H,1-2,6-7,10-11H2.
What are the key properties of 6-hydroxyhexyl benzenesulfonate?
6-hydroxyhexyl benzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl benzenesulfonate is sourced from PubChem (CID 139815295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).