[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate

C18H20O7S2 — CID 13407996

IUPAC[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2COC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O7S2/c1-13-3-7-15(8-4-13)26(19,20)24-17-11-23-12-18(17)25-27(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyCGGLMQTYQGBBLC-QZTJIDSGSA-N
MW412.49 g/mol
LogP2.18
Rot. Bonds6

About [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate

[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 13407996) has the molecular formula C18H20O7S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID13407996
Molecular FormulaC18H20O7S2
Molecular Weight412.49 g/mol
Exact Mass412.07
IUPAC Name[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2COC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O7S2/c1-13-3-7-15(8-4-13)26(19,20)24-17-11-23-12-18(17)25-27(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3/t17-,18-/m1/s1
InChIKeyCGGLMQTYQGBBLC-QZTJIDSGSA-N
XLogP2.18
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 170519524
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate (CID 13407996) is [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2COC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is CGGLMQTYQGBBLC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20O7S2/c1-13-3-7-15(8-4-13)26(19,20)24-17-11-23-12-18(17)25-27(21,22)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 [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate?
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 412.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13407996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).