[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate

C19H24O6S2 — CID 2754341

IUPAC[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H24O6S2/c1-14-5-9-18(10-6-14)26(20,21)24-16(3)13-17(4)25-27(22,23)19-11-7-15(2)8-12-19/h5-12,16-17H,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyOAASSCSSQCHGPQ-IAGOWNOFSA-N
MW412.53 g/mol
LogP3.58
Rot. Bonds8

About [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate

[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate (PubChem CID 2754341) has the molecular formula C19H24O6S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate
PubChem CID2754341
Molecular FormulaC19H24O6S2
Molecular Weight412.53 g/mol
Exact Mass412.10
IUPAC Name[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H24O6S2/c1-14-5-9-18(10-6-14)26(20,21)24-16(3)13-17(4)25-27(22,23)19-11-7-15(2)8-12-19/h5-12,16-17H,13H2,1-4H3/t16-,17-/m1/s1
InChIKeyOAASSCSSQCHGPQ-IAGOWNOFSA-N
XLogP3.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate (CID 2754341) is [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OAASSCSSQCHGPQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24O6S2/c1-14-5-9-18(10-6-14)26(20,21)24-16(3)13-17(4)25-27(22,23)19-11-7-15(2)8-12-19/h5-12,16-17H,13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate?
[(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 412.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(4-methylphenyl)sulfonyloxypentan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2754341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).