2-chloro-5-nitrobenzenesulfonic acid

C6H4ClNO5S — CID 7310

IUPAC2-chloro-5-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyGNTARUIZNIWBCN-UHFFFAOYSA-N
MW237.62 g/mol
LogP1.49
Rot. Bonds2

About 2-chloro-5-nitrobenzenesulfonic acid

2-chloro-5-nitrobenzenesulfonic acid (PubChem CID 7310) has the molecular formula C6H4ClNO5S and a molecular weight of 237.62 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-nitrobenzenesulfonic acid
PubChem CID7310
Molecular FormulaC6H4ClNO5S
Molecular Weight237.62 g/mol
Exact Mass236.95
IUPAC Name2-chloro-5-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIInChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyGNTARUIZNIWBCN-UHFFFAOYSA-N
XLogP1.49
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.62
LogP ≤ 51.49
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
6-Chlorometanilic acid
CID 6933
3-Nitrobenzenesulfonic acid
CID 7387
2-Chloro-5-nitrobenzenesulfonamide
CID 66784
Benzenesulfonyl fluoride, 4-chloro-3-nitro-
CID 96713
Benzenesulfonyl chloride, 4-chloro-3-nitro-
CID 7323
3-Nitrobenzenesulfonyl chloride
CID 8476
2-Chloro-5-nitrobenzenesulfonyl chloride
CID 20630
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
CID 87246
4-Chloro-3,5-dinitrobenzenesulphonic acid
CID 66627
2-Chloro-5-nitrobenzenesulphinic acid
CID 111523
2-Chloro-5-nitrophenyl disulfide
CID 385950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-chloro-5-nitrobenzenesulfonic acid (CID 7310) is 2-chloro-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-chloro-5-nitrobenzenesulfonic acid is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-chloro-5-nitrobenzenesulfonic acid?
The InChIKey is GNTARUIZNIWBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13).
What are the key properties of 2-chloro-5-nitrobenzenesulfonic acid?
2-chloro-5-nitrobenzenesulfonic acid has a molecular weight of 237.62 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 7310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).