2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate

C28H26O12S4 — CID 13380532

IUPAC2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate
SMILESO=S(=O)(OCC(OS(=O)(=O)c1ccccc1)C(COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O12S4/c29-41(30,23-13-5-1-6-14-23)37-21-27(39-43(33,34)25-17-9-3-10-18-25)28(40-44(35,36)26-19-11-4-12-20-26)22-38-42(31,32)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2
InChIKeyYOHCWTMJJCXYCI-UHFFFAOYSA-N
MW682.77 g/mol
LogP3.35
Rot. Bonds15

About 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate

2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate (PubChem CID 13380532) has the molecular formula C28H26O12S4 and a molecular weight of 682.77 g/mol. Its IUPAC name is 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate.

Molecular Properties

Compound Name2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate
PubChem CID13380532
Molecular FormulaC28H26O12S4
Molecular Weight682.77 g/mol
Exact Mass682.03
IUPAC Name2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate
SMILESO=S(=O)(OCC(OS(=O)(=O)c1ccccc1)C(COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O12S4/c29-41(30,23-13-5-1-6-14-23)37-21-27(39-43(33,34)25-17-9-3-10-18-25)28(40-44(35,36)26-19-11-4-12-20-26)22-38-42(31,32)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2
InChIKeyYOHCWTMJJCXYCI-UHFFFAOYSA-N
XLogP3.35
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate?
The IUPAC name of 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate (CID 13380532) is 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate.
What is the SMILES notation for 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate?
The canonical SMILES for 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate is O=S(=O)(OCC(OS(=O)(=O)c1ccccc1)C(COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate?
The InChIKey is YOHCWTMJJCXYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O12S4/c29-41(30,23-13-5-1-6-14-23)37-21-27(39-43(33,34)25-17-9-3-10-18-25)28(40-44(35,36)26-19-11-4-12-20-26)22-38-42(31,32)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2.
What are the key properties of 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate?
2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate has a molecular weight of 682.77 g/mol, XLogP of 3.35, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(benzenesulfonyloxy)butyl benzenesulfonate is sourced from PubChem (CID 13380532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).