3-chloro-4-sulfonaphthalene-1-carboxylic acid

C11H7ClO5S — CID 142660447

IUPAC3-chloro-4-sulfonaphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C11H7ClO5S/c12-9-5-8(11(13)14)6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5H,(H,13,14)(H,15,16,17)
InChIKeyXIERQYJAEMQOJQ-UHFFFAOYSA-N
MW286.69 g/mol
LogP2.44
Rot. Bonds2

About 3-chloro-4-sulfonaphthalene-1-carboxylic acid

3-chloro-4-sulfonaphthalene-1-carboxylic acid (PubChem CID 142660447) has the molecular formula C11H7ClO5S and a molecular weight of 286.69 g/mol. Its IUPAC name is 3-chloro-4-sulfonaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-sulfonaphthalene-1-carboxylic acid
PubChem CID142660447
Molecular FormulaC11H7ClO5S
Molecular Weight286.69 g/mol
Exact Mass285.97
IUPAC Name3-chloro-4-sulfonaphthalene-1-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C11H7ClO5S/c12-9-5-8(11(13)14)6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5H,(H,13,14)(H,15,16,17)
InChIKeyXIERQYJAEMQOJQ-UHFFFAOYSA-N
XLogP2.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-sulfonaphthalene-1-carboxylic acid?
The IUPAC name of 3-chloro-4-sulfonaphthalene-1-carboxylic acid (CID 142660447) is 3-chloro-4-sulfonaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-chloro-4-sulfonaphthalene-1-carboxylic acid?
The canonical SMILES for 3-chloro-4-sulfonaphthalene-1-carboxylic acid is O=C(O)c1cc(Cl)c(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-chloro-4-sulfonaphthalene-1-carboxylic acid?
The InChIKey is XIERQYJAEMQOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO5S/c12-9-5-8(11(13)14)6-3-1-2-4-7(6)10(9)18(15,16)17/h1-5H,(H,13,14)(H,15,16,17).
What are the key properties of 3-chloro-4-sulfonaphthalene-1-carboxylic acid?
3-chloro-4-sulfonaphthalene-1-carboxylic acid has a molecular weight of 286.69 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-sulfonaphthalene-1-carboxylic acid is sourced from PubChem (CID 142660447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).