S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate

C16H14FNO5S — CID 102533768

IUPACS-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14FNO5S/c1-23-10-6-8-11(9-7-10)24-16(20)14(17)15(19)12-4-2-3-5-13(12)18(21)22/h2-9,14-15,19H,1H3/t14-,15-/m0/s1
InChIKeyKWLJMXOSBIELQF-GJZGRUSLSA-N
MW351.36 g/mol
LogP3.29
Rot. Bonds6

About S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate

S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate (PubChem CID 102533768) has the molecular formula C16H14FNO5S and a molecular weight of 351.36 g/mol. Its IUPAC name is S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
PubChem CID102533768
Molecular FormulaC16H14FNO5S
Molecular Weight351.36 g/mol
Exact Mass351.06
IUPAC NameS-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14FNO5S/c1-23-10-6-8-11(9-7-10)24-16(20)14(17)15(19)12-4-2-3-5-13(12)18(21)22/h2-9,14-15,19H,1H3/t14-,15-/m0/s1
InChIKeyKWLJMXOSBIELQF-GJZGRUSLSA-N
XLogP3.29
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
S-(4-methoxyphenyl) 2-fluoro-3-(4-phenylphenyl)propanethioate
CID 145079118
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
CID 87702267
2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 43908731

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate?
The IUPAC name of S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate (CID 102533768) is S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate?
The canonical SMILES for S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate is COc1ccc(SC(=O)[C@@H](F)[C@@H](O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate?
The InChIKey is KWLJMXOSBIELQF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H14FNO5S/c1-23-10-6-8-11(9-7-10)24-16(20)14(17)15(19)12-4-2-3-5-13(12)18(21)22/h2-9,14-15,19H,1H3/t14-,15-/m0/s1.
What are the key properties of S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate?
S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate has a molecular weight of 351.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) (2S,3S)-2-fluoro-3-hydroxy-3-(2-nitrophenyl)propanethioate is sourced from PubChem (CID 102533768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).