1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid

C12H11NO8S2 — CID 141037759

IUPAC1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1c(S(=O)(=O)O)ccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H11NO8S2/c1-6(14)13-12-9-4-7(22(16,17)18)5-10(15)8(9)2-3-11(12)23(19,20)21/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
InChIKeyJYJHWODLRPSEJV-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.00
Rot. Bonds3

About 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid

1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 141037759) has the molecular formula C12H11NO8S2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID141037759
Molecular FormulaC12H11NO8S2
Molecular Weight361.35 g/mol
Exact Mass360.99
IUPAC Name1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCC(=O)Nc1c(S(=O)(=O)O)ccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C12H11NO8S2/c1-6(14)13-12-9-4-7(22(16,17)18)5-10(15)8(9)2-3-11(12)23(19,20)21/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
InChIKeyJYJHWODLRPSEJV-UHFFFAOYSA-N
XLogP1.00
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 19736188
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
3-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid;3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
CID 19105479
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
CID 87126465
CID 87126465
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
5,6-bis(methylamino)naphthalene-1,3-disulfonic acid
CID 89359053

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid (CID 141037759) is 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid is CC(=O)Nc1c(S(=O)(=O)O)ccc2c(O)cc(S(=O)(=O)O)cc12.
What is the InChIKey of 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is JYJHWODLRPSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8S2/c1-6(14)13-12-9-4-7(22(16,17)18)5-10(15)8(9)2-3-11(12)23(19,20)21/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21).
What are the key properties of 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid?
1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 361.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 141037759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).