8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

C12H10ClNO5S — CID 154373484

IUPAC8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(CCl)Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H10ClNO5S/c13-6-12(16)14-10-3-1-2-8-9(10)4-7(5-11(8)15)20(17,18)19/h1-5,15H,6H2,(H,14,16)(H,17,18,19)
InChIKeyFSPFRDRUCUDVJR-UHFFFAOYSA-N
MW315.73 g/mol
LogP1.97
Rot. Bonds3

About 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 154373484) has the molecular formula C12H10ClNO5S and a molecular weight of 315.73 g/mol. Its IUPAC name is 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID154373484
Molecular FormulaC12H10ClNO5S
Molecular Weight315.73 g/mol
Exact Mass315.00
IUPAC Name8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(CCl)Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H10ClNO5S/c13-6-12(16)14-10-3-1-2-8-9(10)4-7(5-11(8)15)20(17,18)19/h1-5,15H,6H2,(H,14,16)(H,17,18,19)
InChIKeyFSPFRDRUCUDVJR-UHFFFAOYSA-N
XLogP1.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
2-chloro-N-(2-hydroxy-3-sulfamoylphenyl)acetamide
CID 15029588
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
4-hydroxy-8-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57124552
8-formyl-4-hydroxynaphthalene-2-sulfonic acid
CID 163232979
8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 139768544
N-(5-hydroxynaphthalen-1-yl)propanamide
CID 12882754
3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
CID 62231947
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
CID 141037759

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 154373484) is 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is O=C(CCl)Nc1cccc2c(O)cc(S(=O)(=O)O)cc12.
What is the InChIKey of 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is FSPFRDRUCUDVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5S/c13-6-12(16)14-10-3-1-2-8-9(10)4-7(5-11(8)15)20(17,18)19/h1-5,15H,6H2,(H,14,16)(H,17,18,19).
What are the key properties of 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 315.73 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 154373484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).