[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate

C33H52O5S — CID 11635427

IUPAC[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C33H52O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-36-28-32(37-27-31-20-17-16-18-21-31)29-38-39(34,35)33-24-22-30(2)23-25-33/h16-18,20-25,32H,3-15,19,26-29H2,1-2H3/t32-/m1/s1
InChIKeyANKJFTOMXXDQKM-JGCGQSQUSA-N
MW560.84 g/mol
LogP8.78
Rot. Bonds24

About [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate

[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate (PubChem CID 11635427) has the molecular formula C33H52O5S and a molecular weight of 560.84 g/mol. Its IUPAC name is [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
PubChem CID11635427
Molecular FormulaC33H52O5S
Molecular Weight560.84 g/mol
Exact Mass560.35
IUPAC Name[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1
InChIInChI=1S/C33H52O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-36-28-32(37-27-31-20-17-16-18-21-31)29-38-39(34,35)33-24-22-30(2)23-25-33/h16-18,20-25,32H,3-15,19,26-29H2,1-2H3/t32-/m1/s1
InChIKeyANKJFTOMXXDQKM-JGCGQSQUSA-N
XLogP8.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate (CID 11635427) is [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOC[C@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccccc1.
What is the InChIKey of [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The InChIKey is ANKJFTOMXXDQKM-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H52O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-36-28-32(37-27-31-20-17-16-18-21-31)29-38-39(34,35)33-24-22-30(2)23-25-33/h16-18,20-25,32H,3-15,19,26-29H2,1-2H3/t32-/m1/s1.
What are the key properties of [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate has a molecular weight of 560.84 g/mol, XLogP of 8.78, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11635427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).