3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C10H13NO3S — CID 12710316

IUPAC3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESNc1cc2c(cc1S(=O)(=O)O)CCCC2
InChIInChI=1S/C10H13NO3S/c11-9-5-7-3-1-2-4-8(7)6-10(9)15(12,13)14/h5-6H,1-4,11H2,(H,12,13,14)
InChIKeyGTXDTTSMBSPQIV-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.39
Rot. Bonds1

About 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 12710316) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID12710316
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESNc1cc2c(cc1S(=O)(=O)O)CCCC2
InChIInChI=1S/C10H13NO3S/c11-9-5-7-3-1-2-4-8(7)6-10(9)15(12,13)14/h5-6H,1-4,11H2,(H,12,13,14)
InChIKeyGTXDTTSMBSPQIV-UHFFFAOYSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 12710316) is 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is Nc1cc2c(cc1S(=O)(=O)O)CCCC2.
What is the InChIKey of 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is GTXDTTSMBSPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-9-5-7-3-1-2-4-8(7)6-10(9)15(12,13)14/h5-6H,1-4,11H2,(H,12,13,14).
What are the key properties of 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 12710316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).