(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate

C15H15NO6S — CID 39620320

IUPAC(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc(C)c1C
InChIInChI=1S/C15H15NO6S/c1-10-5-4-6-13(11(10)2)22-23(19,20)15-8-7-12(16(17)18)9-14(15)21-3/h4-9H,1-3H3
InChIKeyYTNJQQOPTBZJKO-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.99
Rot. Bonds5

About (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate

(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate (PubChem CID 39620320) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
PubChem CID39620320
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc(C)c1C
InChIInChI=1S/C15H15NO6S/c1-10-5-4-6-13(11(10)2)22-23(19,20)15-8-7-12(16(17)18)9-14(15)21-3/h4-9H,1-3H3
InChIKeyYTNJQQOPTBZJKO-UHFFFAOYSA-N
XLogP2.99
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.99
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
2-(2-methoxy-4-nitrophenyl)sulfonylethanol
CID 172600359
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate?
The IUPAC name of (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate (CID 39620320) is (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate.
What is the SMILES notation for (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate?
The canonical SMILES for (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc(C)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate?
The InChIKey is YTNJQQOPTBZJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-10-5-4-6-13(11(10)2)22-23(19,20)15-8-7-12(16(17)18)9-14(15)21-3/h4-9H,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate?
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate has a molecular weight of 337.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate is sourced from PubChem (CID 39620320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).