[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate

C18H20O8S3 — CID 98121390

IUPAC[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O8S3/c1-13-3-7-15(8-4-13)28(21,22)25-17-11-27(19,20)12-18(17)26-29(23,24)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyUHHBSQIQMCEMON-QZTJIDSGSA-N
MW460.55 g/mol
LogP1.58
Rot. Bonds6

About [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate

[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 98121390) has the molecular formula C18H20O8S3 and a molecular weight of 460.55 g/mol. Its IUPAC name is [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
PubChem CID98121390
Molecular FormulaC18H20O8S3
Molecular Weight460.55 g/mol
Exact Mass460.03
IUPAC Name[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O8S3/c1-13-3-7-15(8-4-13)28(21,22)25-17-11-27(19,20)12-18(17)26-29(23,24)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyUHHBSQIQMCEMON-QZTJIDSGSA-N
XLogP1.58
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-(benzenesulfonyloxy)-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 98117157
[4-(4-ethenylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-ethenylbenzenesulfonate
CID 18801594
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
CID 51411368
(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate
CID 3125838
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
[(1S,2R)-2,5,5-trideuterio-2-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 23270689

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate (CID 98121390) is [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is UHHBSQIQMCEMON-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20O8S3/c1-13-3-7-15(8-4-13)28(21,22)25-17-11-27(19,20)12-18(17)26-29(23,24)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate?
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 460.55 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98121390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).