methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate

C16H14FNO5S — CID 71003198

IUPACmethyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)OSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14FNO5S/c1-22-16(19)15(10-11-2-4-12(17)5-3-11)23-24-14-8-6-13(7-9-14)18(20)21/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeySROZCAWEEYKXRQ-OAHLLOKOSA-N
MW351.36 g/mol
LogP3.54
Rot. Bonds7

About methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate

methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate (PubChem CID 71003198) has the molecular formula C16H14FNO5S and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate
PubChem CID71003198
Molecular FormulaC16H14FNO5S
Molecular Weight351.36 g/mol
Exact Mass351.06
IUPAC Namemethyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)OSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14FNO5S/c1-22-16(19)15(10-11-2-4-12(17)5-3-11)23-24-14-8-6-13(7-9-14)18(20)21/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeySROZCAWEEYKXRQ-OAHLLOKOSA-N
XLogP3.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate?
The IUPAC name of methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate (CID 71003198) is methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate.
What is the SMILES notation for methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate?
The canonical SMILES for methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate is COC(=O)[C@@H](Cc1ccc(F)cc1)OSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate?
The InChIKey is SROZCAWEEYKXRQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14FNO5S/c1-22-16(19)15(10-11-2-4-12(17)5-3-11)23-24-14-8-6-13(7-9-14)18(20)21/h2-9,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate?
methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate has a molecular weight of 351.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanyloxypropanoate is sourced from PubChem (CID 71003198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).