4-chloro-3-nitrobenzenesulfinate

C6H3ClNO4S- — CID 4097543

IUPAC4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl
InChIInChI=1S/C6H4ClNO4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,(H,11,12)/p-1
InChIKeyRZTFYZSXSDRAIB-UHFFFAOYSA-M
MW220.61 g/mol
LogP1.49
Rot. Bonds2

About 4-chloro-3-nitrobenzenesulfinate

4-chloro-3-nitrobenzenesulfinate (PubChem CID 4097543) has the molecular formula C6H3ClNO4S- and a molecular weight of 220.61 g/mol. Its IUPAC name is 4-chloro-3-nitrobenzenesulfinate.

Molecular Properties

Compound Name4-chloro-3-nitrobenzenesulfinate
PubChem CID4097543
Molecular FormulaC6H3ClNO4S-
Molecular Weight220.61 g/mol
Exact Mass219.95
IUPAC Name4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl
InChIInChI=1S/C6H4ClNO4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,(H,11,12)/p-1
InChIKeyRZTFYZSXSDRAIB-UHFFFAOYSA-M
XLogP1.49
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.61
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitrobenzenesulfinate?
The IUPAC name of 4-chloro-3-nitrobenzenesulfinate (CID 4097543) is 4-chloro-3-nitrobenzenesulfinate.
What is the SMILES notation for 4-chloro-3-nitrobenzenesulfinate?
The canonical SMILES for 4-chloro-3-nitrobenzenesulfinate is O=[N+]([O-])c1cc(S(=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-nitrobenzenesulfinate?
The InChIKey is RZTFYZSXSDRAIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClNO4S/c7-5-2-1-4(13(11)12)3-6(5)8(9)10/h1-3H,(H,11,12)/p-1.
What are the key properties of 4-chloro-3-nitrobenzenesulfinate?
4-chloro-3-nitrobenzenesulfinate has a molecular weight of 220.61 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrobenzenesulfinate is sourced from PubChem (CID 4097543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).