(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate

C13H10N2O8S — CID 39617811

IUPAC(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O8S/c1-22-12-8-9(14(16)17)6-7-13(12)24(20,21)23-11-5-3-2-4-10(11)15(18)19/h2-8H,1H3
InChIKeyMILGCULIFJPVMB-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.28
Rot. Bonds6

About (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate

(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate (PubChem CID 39617811) has the molecular formula C13H10N2O8S and a molecular weight of 354.30 g/mol. Its IUPAC name is (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
PubChem CID39617811
Molecular FormulaC13H10N2O8S
Molecular Weight354.30 g/mol
Exact Mass354.02
IUPAC Name(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O8S/c1-22-12-8-9(14(16)17)6-7-13(12)24(20,21)23-11-5-3-2-4-10(11)15(18)19/h2-8H,1H3
InChIKeyMILGCULIFJPVMB-UHFFFAOYSA-N
XLogP2.28
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate?
The IUPAC name of (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate (CID 39617811) is (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate.
What is the SMILES notation for (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate?
The canonical SMILES for (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate?
The InChIKey is MILGCULIFJPVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O8S/c1-22-12-8-9(14(16)17)6-7-13(12)24(20,21)23-11-5-3-2-4-10(11)15(18)19/h2-8H,1H3.
What are the key properties of (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate?
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate has a molecular weight of 354.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate is sourced from PubChem (CID 39617811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).