[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate

C24H32O6S2 — CID 10648416

IUPAC[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H]2CC[C@H]2COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H32O6S2/c1-15-9-17(3)23(18(4)10-15)31(25,26)29-13-21-7-8-22(21)14-30-32(27,28)24-19(5)11-16(2)12-20(24)6/h9-12,21-22H,7-8,13-14H2,1-6H3/t21-,22-/m0/s1
InChIKeyPVKJYVFDAOEMFU-VXKWHMMOSA-N
MW480.65 g/mol
LogP4.67
Rot. Bonds8

About [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate

[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 10648416) has the molecular formula C24H32O6S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
PubChem CID10648416
Molecular FormulaC24H32O6S2
Molecular Weight480.65 g/mol
Exact Mass480.16
IUPAC Name[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OC[C@@H]2CC[C@H]2COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H32O6S2/c1-15-9-17(3)23(18(4)10-15)31(25,26)29-13-21-7-8-22(21)14-30-32(27,28)24-19(5)11-16(2)12-20(24)6/h9-12,21-22H,7-8,13-14H2,1-6H3/t21-,22-/m0/s1
InChIKeyPVKJYVFDAOEMFU-VXKWHMMOSA-N
XLogP4.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.67
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 [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate (CID 10648416) is [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OC[C@@H]2CC[C@H]2COS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is PVKJYVFDAOEMFU-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32O6S2/c1-15-9-17(3)23(18(4)10-15)31(25,26)29-13-21-7-8-22(21)14-30-32(27,28)24-19(5)11-16(2)12-20(24)6/h9-12,21-22H,7-8,13-14H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate?
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 480.65 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 10648416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).