[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate

C28H26O12S4 — CID 13380534

IUPAC[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate
SMILESO=S(=O)(OC[C@H](OS(=O)(=O)c1ccccc1)[C@@H](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/t27-,28+
InChIKeyYOHCWTMJJCXYCI-HNRBIFIRSA-N
MW682.77 g/mol
LogP3.35
Rot. Bonds15

About [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate

[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate (PubChem CID 13380534) has the molecular formula C28H26O12S4 and a molecular weight of 682.77 g/mol. Its IUPAC name is [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate
PubChem CID13380534
Molecular FormulaC28H26O12S4
Molecular Weight682.77 g/mol
Exact Mass682.03
IUPAC Name[(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate
SMILESO=S(=O)(OC[C@H](OS(=O)(=O)c1ccccc1)[C@@H](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/t27-,28+
InChIKeyYOHCWTMJJCXYCI-HNRBIFIRSA-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 [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate?
The IUPAC name of [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate (CID 13380534) is [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate.
What is the SMILES notation for [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate?
The canonical SMILES for [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate is O=S(=O)(OC[C@H](OS(=O)(=O)c1ccccc1)[C@@H](COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate?
The InChIKey is YOHCWTMJJCXYCI-HNRBIFIRSA-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/t27-,28+.
What are the key properties of [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate?
[(2R,3S)-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 [(2R,3S)-2,3,4-tris(benzenesulfonyloxy)butyl] benzenesulfonate is sourced from PubChem (CID 13380534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).