(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane

C11H15NO6SSi — CID 14227369

IUPAC(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane
SMILESCOc1cc([Si](C)(C)C)c2c(c1[N+](=O)[O-])S(=O)(=O)CO2
InChIInChI=1S/C11H15NO6SSi/c1-17-7-5-8(20(2,3)4)10-11(9(7)12(13)14)19(15,16)6-18-10/h5H,6H2,1-4H3
InChIKeyCAWOVXVRUHIMOH-UHFFFAOYSA-N
MW317.40 g/mol
LogP1.27
Rot. Bonds3

About (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane

(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane (PubChem CID 14227369) has the molecular formula C11H15NO6SSi and a molecular weight of 317.40 g/mol. Its IUPAC name is (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane.

Molecular Properties

Compound Name(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane
PubChem CID14227369
Molecular FormulaC11H15NO6SSi
Molecular Weight317.40 g/mol
Exact Mass317.04
IUPAC Name(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane
SMILESCOc1cc([Si](C)(C)C)c2c(c1[N+](=O)[O-])S(=O)(=O)CO2
InChIInChI=1S/C11H15NO6SSi/c1-17-7-5-8(20(2,3)4)10-11(9(7)12(13)14)19(15,16)6-18-10/h5H,6H2,1-4H3
InChIKeyCAWOVXVRUHIMOH-UHFFFAOYSA-N
XLogP1.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-4,7-dinitro-1,3lambda6-benzoxathiole 3,3-dioxide
CID 13675487
2-(2,5-Dimethoxy-4-nitrophenyl)sulfonylethanol
CID 56621447
Methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
1,4-Dimethoxy-2-methylsulfonyl-5-nitrobenzene;ethane
CID 141973784
4-Amino-3,3-dioxo-1,3lambda6-benzoxathiol-5-olate
CID 163818360
4-Methoxy-2-methylsulfonyl-5-nitrophenol
CID 177783951
Ethyl (4-nitro-2-oxo-1,3-benzoxathiol-5-yl) carbonate
CID 24018845
1,4-Dimethoxy-2-methylsulfonyl-5-nitrobenzene
CID 141973785

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane?
The IUPAC name of (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane (CID 14227369) is (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane.
What is the SMILES notation for (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane?
The canonical SMILES for (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane is COc1cc([Si](C)(C)C)c2c(c1[N+](=O)[O-])S(=O)(=O)CO2.
What is the InChIKey of (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane?
The InChIKey is CAWOVXVRUHIMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6SSi/c1-17-7-5-8(20(2,3)4)10-11(9(7)12(13)14)19(15,16)6-18-10/h5H,6H2,1-4H3.
What are the key properties of (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane?
(5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane has a molecular weight of 317.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-nitro-3,3-dioxo-1,3lambda6-benzoxathiol-7-yl)-trimethylsilane is sourced from PubChem (CID 14227369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).