methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate

C10H10F5NO5S — CID 139094743

IUPACmethyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)S(F)(F)(F)(F)F
InChIInChI=1S/C10H10F5NO5S/c1-21-10(18)9(22(11,12,13,14)15)8(17)6-2-4-7(5-3-6)16(19)20/h2-5,8-9,17H,1H3/t8-,9+/m1/s1
InChIKeyQVXAZXANKMZSLM-BDAKNGLRSA-N
MW351.25 g/mol
LogP3.47
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate

methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate (PubChem CID 139094743) has the molecular formula C10H10F5NO5S and a molecular weight of 351.25 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate
PubChem CID139094743
Molecular FormulaC10H10F5NO5S
Molecular Weight351.25 g/mol
Exact Mass351.02
IUPAC Namemethyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)S(F)(F)(F)(F)F
InChIInChI=1S/C10H10F5NO5S/c1-21-10(18)9(22(11,12,13,14)15)8(17)6-2-4-7(5-3-6)16(19)20/h2-5,8-9,17H,1H3/t8-,9+/m1/s1
InChIKeyQVXAZXANKMZSLM-BDAKNGLRSA-N
XLogP3.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate (CID 139094743) is methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate is COC(=O)[C@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)S(F)(F)(F)(F)F.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate?
The InChIKey is QVXAZXANKMZSLM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H10F5NO5S/c1-21-10(18)9(22(11,12,13,14)15)8(17)6-2-4-7(5-3-6)16(19)20/h2-5,8-9,17H,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate?
methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate has a molecular weight of 351.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-λ6-sulfanyl)propanoate is sourced from PubChem (CID 139094743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).