methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate

C13H15NO6S — CID 135058012

IUPACmethyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)CCCS1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-20-13(15)12-11(3-2-8-21(12,18)19)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1
InChIKeyRBNATFOFDWIOKU-RYUDHWBXSA-N
MW313.33 g/mol
LogP1.43
Rot. Bonds3

About methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate

methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate (PubChem CID 135058012) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
PubChem CID135058012
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Namemethyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)CCCS1(=O)=O
InChIInChI=1S/C13H15NO6S/c1-20-13(15)12-11(3-2-8-21(12,18)19)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1
InChIKeyRBNATFOFDWIOKU-RYUDHWBXSA-N
XLogP1.43
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.43
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'}

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Related Compounds

1-[6-Methyl-4-(4-nitrophenyl)-2,2-dioxo-3,4-dihydrooxathiin-5-yl]ethanone
CID 155539547
Methyl 3-(4-nitrophenyl)butanoate
CID 141088
Dimethyl 5-(4-nitrophenyl)-1,3-dithiane-4,6-dicarboxylate 1,1,3,3-tetraoxide
CID 2817571
Methyl alpha-methyl-4-nitrobenzenepropanoate
CID 13507935
Ethyl 3-(4-nitrophenyl)butanoate
CID 13903638
Methyl alpha-[2-(aminosulfonyl)ethyl]-2-fluoro-4-nitrobenzeneacetate
CID 18369152
Methyl 2-(2-fluoro-4-nitrophenyl)-3-sulfamoylpropanoate
CID 22091277
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 58189445
tert-butyl (3S)-4-[(S)-tert-butylsulfinyl]-3-(2-fluoro-5-nitrophenyl)-3-methylbutanoate
CID 58562995
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-4-phenylbutanoate
CID 90929181
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]methyl]-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 146976113

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate (CID 135058012) is methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)CCCS1(=O)=O.
What is the InChIKey of methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate?
The InChIKey is RBNATFOFDWIOKU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-20-13(15)12-11(3-2-8-21(12,18)19)9-4-6-10(7-5-9)14(16)17/h4-7,11-12H,2-3,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate?
methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate is sourced from PubChem (CID 135058012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).