2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride

C7H8ClNO6S — CID 88827921

IUPAC2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
SMILESCOc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7NO6S.ClH/c1-14-6-4-2-3-5(8(9)10)7(6)15(11,12)13;/h2-4H,1H3,(H,11,12,13);1H
InChIKeyYAZOEKQMVYRZNQ-UHFFFAOYSA-N
MW269.66 g/mol
LogP1.27
Rot. Bonds3

About 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride

2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride (PubChem CID 88827921) has the molecular formula C7H8ClNO6S and a molecular weight of 269.66 g/mol. Its IUPAC name is 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
PubChem CID88827921
Molecular FormulaC7H8ClNO6S
Molecular Weight269.66 g/mol
Exact Mass268.98
IUPAC Name2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
SMILESCOc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7NO6S.ClH/c1-14-6-4-2-3-5(8(9)10)7(6)15(11,12)13;/h2-4H,1H3,(H,11,12,13);1H
InChIKeyYAZOEKQMVYRZNQ-UHFFFAOYSA-N
XLogP1.27
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-(2-methoxy-6-nitrophenyl)guanidine
CID 57077642
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
2,6-dimethoxynaphthalene-1,5-disulfonic acid
CID 15186435
4-(2-methoxy-6-nitrophenyl)but-3-enal
CID 170482533
2-(2-methoxy-6-nitrophenyl)-2-methylpropanamide
CID 606095
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
CID 99770396

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride (CID 88827921) is 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride is COc1cccc([N+](=O)[O-])c1S(=O)(=O)O.Cl.
What is the InChIKey of 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride?
The InChIKey is YAZOEKQMVYRZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO6S.ClH/c1-14-6-4-2-3-5(8(9)10)7(6)15(11,12)13;/h2-4H,1H3,(H,11,12,13);1H.
What are the key properties of 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride?
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride has a molecular weight of 269.66 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 88827921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).