5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C11H12O5S — CID 22003034

IUPAC5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(cccc2S(=O)(=O)O)C1
InChIInChI=1S/C11H12O5S/c12-11(13)8-4-5-9-7(6-8)2-1-3-10(9)17(14,15)16/h1-3,8H,4-6H2,(H,12,13)(H,14,15,16)
InChIKeyTXVVLOCMLOHEFY-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.12
Rot. Bonds2

About 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 22003034) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID22003034
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2c(cccc2S(=O)(=O)O)C1
InChIInChI=1S/C11H12O5S/c12-11(13)8-4-5-9-7(6-8)2-1-3-10(9)17(14,15)16/h1-3,8H,4-6H2,(H,12,13)(H,14,15,16)
InChIKeyTXVVLOCMLOHEFY-UHFFFAOYSA-N
XLogP1.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.12
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 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 22003034) is 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)C1CCc2c(cccc2S(=O)(=O)O)C1.
What is the InChIKey of 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is TXVVLOCMLOHEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-11(13)8-4-5-9-7(6-8)2-1-3-10(9)17(14,15)16/h1-3,8H,4-6H2,(H,12,13)(H,14,15,16).
What are the key properties of 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 22003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).