2-amino-1H-naphthalene-1,2,3-trisulfonic acid

C10H11NO9S3 — CID 88696004

IUPAC2-amino-1H-naphthalene-1,2,3-trisulfonic acid
SMILESNC1(S(=O)(=O)O)C(S(=O)(=O)O)=Cc2ccccc2C1S(=O)(=O)O
InChIInChI=1S/C10H11NO9S3/c11-10(23(18,19)20)8(21(12,13)14)5-6-3-1-2-4-7(6)9(10)22(15,16)17/h1-5,9H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyRDRRVDWNUVOYMG-UHFFFAOYSA-N
MW385.40 g/mol
LogP-0.60
Rot. Bonds3

About 2-amino-1H-naphthalene-1,2,3-trisulfonic acid

2-amino-1H-naphthalene-1,2,3-trisulfonic acid (PubChem CID 88696004) has the molecular formula C10H11NO9S3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-amino-1H-naphthalene-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name2-amino-1H-naphthalene-1,2,3-trisulfonic acid
PubChem CID88696004
Molecular FormulaC10H11NO9S3
Molecular Weight385.40 g/mol
Exact Mass384.96
IUPAC Name2-amino-1H-naphthalene-1,2,3-trisulfonic acid
SMILESNC1(S(=O)(=O)O)C(S(=O)(=O)O)=Cc2ccccc2C1S(=O)(=O)O
InChIInChI=1S/C10H11NO9S3/c11-10(23(18,19)20)8(21(12,13)14)5-6-3-1-2-4-7(6)9(10)22(15,16)17/h1-5,9H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyRDRRVDWNUVOYMG-UHFFFAOYSA-N
XLogP-0.60
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-amino-1H-naphthalene-1,2,3-trisulfonic acid?
The IUPAC name of 2-amino-1H-naphthalene-1,2,3-trisulfonic acid (CID 88696004) is 2-amino-1H-naphthalene-1,2,3-trisulfonic acid.
What is the SMILES notation for 2-amino-1H-naphthalene-1,2,3-trisulfonic acid?
The canonical SMILES for 2-amino-1H-naphthalene-1,2,3-trisulfonic acid is NC1(S(=O)(=O)O)C(S(=O)(=O)O)=Cc2ccccc2C1S(=O)(=O)O.
What is the InChIKey of 2-amino-1H-naphthalene-1,2,3-trisulfonic acid?
The InChIKey is RDRRVDWNUVOYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO9S3/c11-10(23(18,19)20)8(21(12,13)14)5-6-3-1-2-4-7(6)9(10)22(15,16)17/h1-5,9H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 2-amino-1H-naphthalene-1,2,3-trisulfonic acid?
2-amino-1H-naphthalene-1,2,3-trisulfonic acid has a molecular weight of 385.40 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1H-naphthalene-1,2,3-trisulfonic acid is sourced from PubChem (CID 88696004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).