sodium 4-chloro-3-nitrobenzenesulfonate

C6H3ClNNaO5S — CID 44654295

IUPACsodium 4-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
InChIKeyPOUGKTDTYSAMAT-UHFFFAOYSA-M
MW259.60 g/mol
LogP-1.84
Rot. Bonds2

About sodium 4-chloro-3-nitrobenzenesulfonate

sodium 4-chloro-3-nitrobenzenesulfonate (PubChem CID 44654295) has the molecular formula C6H3ClNNaO5S and a molecular weight of 259.60 g/mol. Its IUPAC name is sodium 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-chloro-3-nitrobenzenesulfonate
PubChem CID44654295
Molecular FormulaC6H3ClNNaO5S
Molecular Weight259.60 g/mol
Exact Mass258.93
IUPAC Namesodium 4-chloro-3-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+]
InChIInChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
InChIKeyPOUGKTDTYSAMAT-UHFFFAOYSA-M
XLogP-1.84
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.60
LogP ≤ 5-1.84
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-chloro-3-nitrobenzenesulfonate?
The IUPAC name of sodium 4-chloro-3-nitrobenzenesulfonate (CID 44654295) is sodium 4-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for sodium 4-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for sodium 4-chloro-3-nitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-3-nitrobenzenesulfonate?
The InChIKey is POUGKTDTYSAMAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-chloro-3-nitrobenzenesulfonate?
sodium 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 259.60 g/mol, XLogP of -1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 44654295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).