4-chloro-6-formylbenzene-1,3-disulfonic acid

C7H5ClO7S2 — CID 163702283

IUPAC4-chloro-6-formylbenzene-1,3-disulfonic acid
SMILESO=Cc1cc(Cl)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H5ClO7S2/c8-5-1-4(3-9)6(16(10,11)12)2-7(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyKCAQRPUYIGDHIO-UHFFFAOYSA-N
MW300.70 g/mol
LogP0.65
Rot. Bonds3

About 4-chloro-6-formylbenzene-1,3-disulfonic acid

4-chloro-6-formylbenzene-1,3-disulfonic acid (PubChem CID 163702283) has the molecular formula C7H5ClO7S2 and a molecular weight of 300.70 g/mol. Its IUPAC name is 4-chloro-6-formylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-chloro-6-formylbenzene-1,3-disulfonic acid
PubChem CID163702283
Molecular FormulaC7H5ClO7S2
Molecular Weight300.70 g/mol
Exact Mass299.92
IUPAC Name4-chloro-6-formylbenzene-1,3-disulfonic acid
SMILESO=Cc1cc(Cl)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C7H5ClO7S2/c8-5-1-4(3-9)6(16(10,11)12)2-7(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)
InChIKeyKCAQRPUYIGDHIO-UHFFFAOYSA-N
XLogP0.65
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
(3-formyl-4-sulfophenyl)sulfonyloxyazanium
CID 163692179
4-chloro-2-formylbenzenesulfonyl chloride
CID 174946793
CID 87064436
CID 87064436
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 172759722
CID 172759722
2-amino-6-chloro-2,3-dihydro-1H-indene-5-sulfonic acid
CID 87318236
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
2,5-dichloro-4-hydroxybenzaldehyde
CID 528381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-formylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-chloro-6-formylbenzene-1,3-disulfonic acid (CID 163702283) is 4-chloro-6-formylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-chloro-6-formylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-chloro-6-formylbenzene-1,3-disulfonic acid is O=Cc1cc(Cl)c(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-6-formylbenzene-1,3-disulfonic acid?
The InChIKey is KCAQRPUYIGDHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO7S2/c8-5-1-4(3-9)6(16(10,11)12)2-7(5)17(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15).
What are the key properties of 4-chloro-6-formylbenzene-1,3-disulfonic acid?
4-chloro-6-formylbenzene-1,3-disulfonic acid has a molecular weight of 300.70 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-formylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 163702283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).