2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate

C30H30FNO3S — CID 174515825

IUPAC2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate
SMILESO=S(=O)(CF)OCCN(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30FNO3S/c31-25-36(33,34)35-24-23-32(22-21-26-13-5-1-6-14-26)30(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20H,21-25H2
InChIKeyUXQVGXSCPKSMDM-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.80
Rot. Bonds12

About 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate

2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate (PubChem CID 174515825) has the molecular formula C30H30FNO3S and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate
PubChem CID174515825
Molecular FormulaC30H30FNO3S
Molecular Weight503.64 g/mol
Exact Mass503.19
IUPAC Name2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate
SMILESO=S(=O)(CF)OCCN(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30FNO3S/c31-25-36(33,34)35-24-23-32(22-21-26-13-5-1-6-14-26)30(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20H,21-25H2
InChIKeyUXQVGXSCPKSMDM-UHFFFAOYSA-N
XLogP5.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate?
The IUPAC name of 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate (CID 174515825) is 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate.
What is the SMILES notation for 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate?
The canonical SMILES for 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate is O=S(=O)(CF)OCCN(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate?
The InChIKey is UXQVGXSCPKSMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3S/c31-25-36(33,34)35-24-23-32(22-21-26-13-5-1-6-14-26)30(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20H,21-25H2.
What are the key properties of 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate?
2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate has a molecular weight of 503.64 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl(trityl)amino]ethyl fluoromethanesulfonate is sourced from PubChem (CID 174515825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).