sodium (4-nitrophenyl)methanesulfonate

C7H6NNaO5S — CID 5314401

IUPACsodium (4-nitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H7NO5S.Na/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1
InChIKeySXZUSZBEGNFCDZ-UHFFFAOYSA-M
MW239.18 g/mol
LogP-2.36
Rot. Bonds3

About sodium (4-nitrophenyl)methanesulfonate

sodium (4-nitrophenyl)methanesulfonate (PubChem CID 5314401) has the molecular formula C7H6NNaO5S and a molecular weight of 239.18 g/mol. Its IUPAC name is sodium (4-nitrophenyl)methanesulfonate.

Molecular Properties

Compound Namesodium (4-nitrophenyl)methanesulfonate
PubChem CID5314401
Molecular FormulaC7H6NNaO5S
Molecular Weight239.18 g/mol
Exact Mass238.99
IUPAC Namesodium (4-nitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C7H7NO5S.Na/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1
InChIKeySXZUSZBEGNFCDZ-UHFFFAOYSA-M
XLogP-2.36
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium (4-nitrophenyl)methanesulfonate?
The IUPAC name of sodium (4-nitrophenyl)methanesulfonate (CID 5314401) is sodium (4-nitrophenyl)methanesulfonate.
What is the SMILES notation for sodium (4-nitrophenyl)methanesulfonate?
The canonical SMILES for sodium (4-nitrophenyl)methanesulfonate is O=[N+]([O-])c1ccc(CS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (4-nitrophenyl)methanesulfonate?
The InChIKey is SXZUSZBEGNFCDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S.Na/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (4-nitrophenyl)methanesulfonate?
sodium (4-nitrophenyl)methanesulfonate has a molecular weight of 239.18 g/mol, XLogP of -2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-nitrophenyl)methanesulfonate is sourced from PubChem (CID 5314401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).