2-chloro-5-nitrobenzenesulfinate

C6H3ClNO4S- — CID 5228765

IUPAC2-chloro-5-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C6H4ClNO4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,(H,11,12)/p-1
InChIKeyBATQLIHIWSGZNZ-UHFFFAOYSA-M
MW220.61 g/mol
LogP1.49
Rot. Bonds2

About 2-chloro-5-nitrobenzenesulfinate

2-chloro-5-nitrobenzenesulfinate (PubChem CID 5228765) has the molecular formula C6H3ClNO4S- and a molecular weight of 220.61 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzenesulfinate.

Molecular Properties

Compound Name2-chloro-5-nitrobenzenesulfinate
PubChem CID5228765
Molecular FormulaC6H3ClNO4S-
Molecular Weight220.61 g/mol
Exact Mass219.95
IUPAC Name2-chloro-5-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C6H4ClNO4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,(H,11,12)/p-1
InChIKeyBATQLIHIWSGZNZ-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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Related Compounds

potassium (2-chloro-5-nitrophenyl) sulfite
CID 175273368
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
5-bromo-2-chlorobenzenesulfinate
CID 174612612
2-methoxy-4-nitrobenzenesulfinate
CID 67331652
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-chloro-5-formylbenzenesulfinate
CID 130254460
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
sodium 6-nitro-1H-indole-3-sulfinate
CID 165450416
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
CID 161054765
CID 161054765
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzenesulfinate?
The IUPAC name of 2-chloro-5-nitrobenzenesulfinate (CID 5228765) is 2-chloro-5-nitrobenzenesulfinate.
What is the SMILES notation for 2-chloro-5-nitrobenzenesulfinate?
The canonical SMILES for 2-chloro-5-nitrobenzenesulfinate is O=[N+]([O-])c1ccc(Cl)c(S(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-nitrobenzenesulfinate?
The InChIKey is BATQLIHIWSGZNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClNO4S/c7-5-2-1-4(8(9)10)3-6(5)13(11)12/h1-3H,(H,11,12)/p-1.
What are the key properties of 2-chloro-5-nitrobenzenesulfinate?
2-chloro-5-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 2-chloro-5-nitrobenzenesulfinate is sourced from PubChem (CID 5228765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).