sodium 4-methoxy-2-nitrobenzenesulfonate

C7H6NNaO6S — CID 112704965

IUPACsodium 4-methoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO6S.Na/c1-14-5-2-3-7(15(11,12)13)6(4-5)8(9)10;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyBCVUXOUXNFPURU-UHFFFAOYSA-M
MW255.18 g/mol
LogP-2.49
Rot. Bonds3

About sodium 4-methoxy-2-nitrobenzenesulfonate

sodium 4-methoxy-2-nitrobenzenesulfonate (PubChem CID 112704965) has the molecular formula C7H6NNaO6S and a molecular weight of 255.18 g/mol. Its IUPAC name is sodium 4-methoxy-2-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-methoxy-2-nitrobenzenesulfonate
PubChem CID112704965
Molecular FormulaC7H6NNaO6S
Molecular Weight255.18 g/mol
Exact Mass254.98
IUPAC Namesodium 4-methoxy-2-nitrobenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C7H7NO6S.Na/c1-14-5-2-3-7(15(11,12)13)6(4-5)8(9)10;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyBCVUXOUXNFPURU-UHFFFAOYSA-M
XLogP-2.49
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 5-2.49
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_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
CID 99786942
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015

Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxy-2-nitrobenzenesulfonate?
The IUPAC name of sodium 4-methoxy-2-nitrobenzenesulfonate (CID 112704965) is sodium 4-methoxy-2-nitrobenzenesulfonate.
What is the SMILES notation for sodium 4-methoxy-2-nitrobenzenesulfonate?
The canonical SMILES for sodium 4-methoxy-2-nitrobenzenesulfonate is COc1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-methoxy-2-nitrobenzenesulfonate?
The InChIKey is BCVUXOUXNFPURU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO6S.Na/c1-14-5-2-3-7(15(11,12)13)6(4-5)8(9)10;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-methoxy-2-nitrobenzenesulfonate?
sodium 4-methoxy-2-nitrobenzenesulfonate has a molecular weight of 255.18 g/mol, XLogP of -2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxy-2-nitrobenzenesulfonate is sourced from PubChem (CID 112704965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).