[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate

C16H16O8S3 — CID 98117157

IUPAC[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESO=S1(=O)C[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyCXJFKXKGNJXNJE-HZPDHXFCSA-N
MW432.50 g/mol
LogP0.96
Rot. Bonds6

About [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate

[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate (PubChem CID 98117157) has the molecular formula C16H16O8S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
PubChem CID98117157
Molecular FormulaC16H16O8S3
Molecular Weight432.50 g/mol
Exact Mass432.00
IUPAC Name[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESO=S1(=O)C[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
InChIKeyCXJFKXKGNJXNJE-HZPDHXFCSA-N
XLogP0.96
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate with MolForge

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Related Compounds

(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate
CID 3125838
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[4-(4-ethenylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-ethenylbenzenesulfonate
CID 18801594
[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl] naphthalene-2-sulfonate
CID 7658839
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
CID 130439491
cyclooctyl benzenesulfonate
CID 89439910
(2,6-dimethylcyclohexyl) benzenesulfonate
CID 89440118
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
(2-methyl-3-trimethylsilylcyclopropyl) benzenesulfonate
CID 87334491

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The IUPAC name of [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate (CID 98117157) is [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate.
What is the SMILES notation for [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The canonical SMILES for [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate is O=S1(=O)C[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
The InChIKey is CXJFKXKGNJXNJE-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16O8S3/c17-25(18)11-15(23-26(19,20)13-7-3-1-4-8-13)16(12-25)24-27(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1.
What are the key properties of [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate?
[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate has a molecular weight of 432.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate is sourced from PubChem (CID 98117157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).