methyl 3,6-dimethoxy-2-nitrobenzenesulfonate

C9H11NO7S — CID 88690638

IUPACmethyl 3,6-dimethoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO7S/c1-15-6-4-5-7(16-2)9(8(6)10(11)12)18(13,14)17-3/h4-5H,1-3H3
InChIKeyMFWMUEAWVMTVGF-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.95
Rot. Bonds5

About methyl 3,6-dimethoxy-2-nitrobenzenesulfonate

methyl 3,6-dimethoxy-2-nitrobenzenesulfonate (PubChem CID 88690638) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is methyl 3,6-dimethoxy-2-nitrobenzenesulfonate.

Molecular Properties

Compound Namemethyl 3,6-dimethoxy-2-nitrobenzenesulfonate
PubChem CID88690638
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Namemethyl 3,6-dimethoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H11NO7S/c1-15-6-4-5-7(16-2)9(8(6)10(11)12)18(13,14)17-3/h4-5H,1-3H3
InChIKeyMFWMUEAWVMTVGF-UHFFFAOYSA-N
XLogP0.95
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
(3,6-dimethoxy-2-nitrophenyl)methylidenehydrazine
CID 168531252
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
6-methoxy-5-nitro-2H-isoquinolin-1-one
CID 141222598
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
6-methoxy-3-nitro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 172969886
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethoxy-2-nitrobenzenesulfonate?
The IUPAC name of methyl 3,6-dimethoxy-2-nitrobenzenesulfonate (CID 88690638) is methyl 3,6-dimethoxy-2-nitrobenzenesulfonate.
What is the SMILES notation for methyl 3,6-dimethoxy-2-nitrobenzenesulfonate?
The canonical SMILES for methyl 3,6-dimethoxy-2-nitrobenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,6-dimethoxy-2-nitrobenzenesulfonate?
The InChIKey is MFWMUEAWVMTVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO7S/c1-15-6-4-5-7(16-2)9(8(6)10(11)12)18(13,14)17-3/h4-5H,1-3H3.
What are the key properties of methyl 3,6-dimethoxy-2-nitrobenzenesulfonate?
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate has a molecular weight of 277.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethoxy-2-nitrobenzenesulfonate is sourced from PubChem (CID 88690638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).