[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate

C20H22Cl2O5S — CID 13073916

IUPAC[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC[C@H](OCc3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H22Cl2O5S/c1-14-5-9-18(10-6-14)28(23,24)26-13-17-3-2-4-20(27-17)25-12-15-7-8-16(21)11-19(15)22/h5-11,17,20H,2-4,12-13H2,1H3/t17-,20-/m1/s1
InChIKeyKGYDYYQXZDBAQM-YLJYHZDGSA-N
MW445.36 g/mol
LogP5.12
Rot. Bonds7

About [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13073916) has the molecular formula C20H22Cl2O5S and a molecular weight of 445.36 g/mol. Its IUPAC name is [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID13073916
Molecular FormulaC20H22Cl2O5S
Molecular Weight445.36 g/mol
Exact Mass444.06
IUPAC Name[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC[C@H](OCc3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C20H22Cl2O5S/c1-14-5-9-18(10-6-14)28(23,24)26-13-17-3-2-4-20(27-17)25-12-15-7-8-16(21)11-19(15)22/h5-11,17,20H,2-4,12-13H2,1H3/t17-,20-/m1/s1
InChIKeyKGYDYYQXZDBAQM-YLJYHZDGSA-N
XLogP5.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-2-[[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methoxy]ethyl]imidazole
CID 54383972
[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
(2S,5S)-2-[(2,4-dichlorophenyl)methoxymethyl]-5-methyloxolane
CID 130474408
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599322
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 13073916) is [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCC[C@H](OCc3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KGYDYYQXZDBAQM-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22Cl2O5S/c1-14-5-9-18(10-6-14)28(23,24)26-13-17-3-2-4-20(27-17)25-12-15-7-8-16(21)11-19(15)22/h5-11,17,20H,2-4,12-13H2,1H3/t17-,20-/m1/s1.
What are the key properties of [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 445.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13073916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).