[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate

C18H22O5S — CID 129384796

IUPAC[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
SMILESCOc1ccc(C[C@@H](COS(C)(=O)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22O5S/c1-21-17-8-4-14(5-9-17)12-16(13-23-24(3,19)20)15-6-10-18(22-2)11-7-15/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGDMDQIJKDRRPMD-INIZCTEOSA-N
MW350.44 g/mol
LogP3.01
Rot. Bonds8

About [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate

[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate (PubChem CID 129384796) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
PubChem CID129384796
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
SMILESCOc1ccc(C[C@@H](COS(C)(=O)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H22O5S/c1-21-17-8-4-14(5-9-17)12-16(13-23-24(3,19)20)15-6-10-18(22-2)11-7-15/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyGDMDQIJKDRRPMD-INIZCTEOSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate?
The IUPAC name of [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate (CID 129384796) is [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate.
What is the SMILES notation for [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate?
The canonical SMILES for [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate is COc1ccc(C[C@@H](COS(C)(=O)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate?
The InChIKey is GDMDQIJKDRRPMD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O5S/c1-21-17-8-4-14(5-9-17)12-16(13-23-24(3,19)20)15-6-10-18(22-2)11-7-15/h4-11,16H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate?
[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate is sourced from PubChem (CID 129384796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).