7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate

C17H36O9S3 — CID 21102747

IUPAC7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCCCCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC
InChIInChI=1S/C17H36O9S3/c1-4-13-27(18,19)24-12-10-8-7-9-11-17(26-29(22,23)15-6-3)16-25-28(20,21)14-5-2/h17H,4-16H2,1-3H3
InChIKeyIMSOMMJZIWVGGA-UHFFFAOYSA-N
MW480.67 g/mol
LogP2.57
Rot. Bonds19

About 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate

7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate (PubChem CID 21102747) has the molecular formula C17H36O9S3 and a molecular weight of 480.67 g/mol. Its IUPAC name is 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate.

Molecular Properties

Compound Name7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
PubChem CID21102747
Molecular FormulaC17H36O9S3
Molecular Weight480.67 g/mol
Exact Mass480.15
IUPAC Name7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OCCCCCCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC
InChIInChI=1S/C17H36O9S3/c1-4-13-27(18,19)24-12-10-8-7-9-11-17(26-29(22,23)15-6-3)16-25-28(20,21)14-5-2/h17H,4-16H2,1-3H3
InChIKeyIMSOMMJZIWVGGA-UHFFFAOYSA-N
XLogP2.57
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
CID 21102706
octyl propane-1-sulfonate
CID 19702367
1-aminohexan-2-yl propane-1-sulfonate
CID 162430809
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
azane;henicosyl dodecane-1-sulfonate
CID 175159978
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583
CID 87587825
CID 87587825
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate?
The IUPAC name of 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate (CID 21102747) is 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate.
What is the SMILES notation for 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate?
The canonical SMILES for 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate is CCCS(=O)(=O)OCCCCCCC(COS(=O)(=O)CCC)OS(=O)(=O)CCC.
What is the InChIKey of 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate?
The InChIKey is IMSOMMJZIWVGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O9S3/c1-4-13-27(18,19)24-12-10-8-7-9-11-17(26-29(22,23)15-6-3)16-25-28(20,21)14-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate?
7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate has a molecular weight of 480.67 g/mol, XLogP of 2.57, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate is sourced from PubChem (CID 21102747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).