[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate

C24H22Cl2O4S — CID 139234441

IUPAC[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(c3ccc(Cl)cc3)OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H22Cl2O4S/c1-16-2-12-22(13-3-16)31(27,28)30-21-14-23(17-4-8-19(25)9-5-17)29-24(15-21)18-6-10-20(26)11-7-18/h2-13,21,23-24H,14-15H2,1H3
InChIKeyWGUWYELBTJEGBR-UHFFFAOYSA-N
MW477.41 g/mol
LogP6.67
Rot. Bonds5

About [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate

[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 139234441) has the molecular formula C24H22Cl2O4S and a molecular weight of 477.41 g/mol. Its IUPAC name is [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
PubChem CID139234441
Molecular FormulaC24H22Cl2O4S
Molecular Weight477.41 g/mol
Exact Mass476.06
IUPAC Name[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(c3ccc(Cl)cc3)OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C24H22Cl2O4S/c1-16-2-12-22(13-3-16)31(27,28)30-21-14-23(17-4-8-19(25)9-5-17)29-24(15-21)18-6-10-20(26)11-7-18/h2-13,21,23-24H,14-15H2,1H3
InChIKeyWGUWYELBTJEGBR-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
ethyl 2-[(2R,4R,6S)-6-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968440
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914164
4-(4-chlorophenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369122
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine
CID 44550414
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate (CID 139234441) is [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(c3ccc(Cl)cc3)OC(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is WGUWYELBTJEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O4S/c1-16-2-12-22(13-3-16)31(27,28)30-21-14-23(17-4-8-19(25)9-5-17)29-24(15-21)18-6-10-20(26)11-7-18/h2-13,21,23-24H,14-15H2,1H3.
What are the key properties of [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate?
[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 477.41 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139234441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).