1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate

C21H20O9S3 — CID 170551829

IUPAC1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccccc1)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O9S3/c1-2-21(28-31(22,23)18-12-6-3-7-13-18,29-32(24,25)19-14-8-4-9-15-19)30-33(26,27)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyBANLUFGXYBUDQC-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.27
Rot. Bonds10

About 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate

1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate (PubChem CID 170551829) has the molecular formula C21H20O9S3 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate.

Molecular Properties

Compound Name1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
PubChem CID170551829
Molecular FormulaC21H20O9S3
Molecular Weight512.58 g/mol
Exact Mass512.03
IUPAC Name1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccccc1)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20O9S3/c1-2-21(28-31(22,23)18-12-6-3-7-13-18,29-32(24,25)19-14-8-4-9-15-19)30-33(26,27)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyBANLUFGXYBUDQC-UHFFFAOYSA-N
XLogP3.27
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

triethylazanium;trifluoromethyl benzenesulfonate
CID 157198377
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
CID 57478700
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829
CID 172858891
CID 172858891
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate?
The IUPAC name of 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate (CID 170551829) is 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate.
What is the SMILES notation for 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate?
The canonical SMILES for 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate is CCC(OS(=O)(=O)c1ccccc1)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate?
The InChIKey is BANLUFGXYBUDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9S3/c1-2-21(28-31(22,23)18-12-6-3-7-13-18,29-32(24,25)19-14-8-4-9-15-19)30-33(26,27)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate?
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate has a molecular weight of 512.58 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate is sourced from PubChem (CID 170551829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).