2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate

C14H22FNO6S2 — CID 18985366

IUPAC2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(Cc1ccccc1)CC(CF)OS(C)(=O)=O
InChIInChI=1S/C14H22FNO6S2/c1-23(17,18)21-9-8-16(11-13-6-4-3-5-7-13)12-14(10-15)22-24(2,19)20/h3-7,14H,8-12H2,1-2H3
InChIKeyBNVBBEKTUXKLMS-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.78
Rot. Bonds11

About 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate

2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate (PubChem CID 18985366) has the molecular formula C14H22FNO6S2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate
PubChem CID18985366
Molecular FormulaC14H22FNO6S2
Molecular Weight383.46 g/mol
Exact Mass383.09
IUPAC Name2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(Cc1ccccc1)CC(CF)OS(C)(=O)=O
InChIInChI=1S/C14H22FNO6S2/c1-23(17,18)21-9-8-16(11-13-6-4-3-5-7-13)12-14(10-15)22-24(2,19)20/h3-7,14H,8-12H2,1-2H3
InChIKeyBNVBBEKTUXKLMS-UHFFFAOYSA-N
XLogP0.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate (CID 18985366) is 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate is CS(=O)(=O)OCCN(Cc1ccccc1)CC(CF)OS(C)(=O)=O.
What is the InChIKey of 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate?
The InChIKey is BNVBBEKTUXKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO6S2/c1-23(17,18)21-9-8-16(11-13-6-4-3-5-7-13)12-14(10-15)22-24(2,19)20/h3-7,14H,8-12H2,1-2H3.
What are the key properties of 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate?
2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate has a molecular weight of 383.46 g/mol, XLogP of 0.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-fluoro-2-methylsulfonyloxypropyl)amino]ethyl methanesulfonate is sourced from PubChem (CID 18985366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).