2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C12H16O3S — CID 131861922

IUPAC2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCc1cc2c(c(S(=O)(=O)O)c1C)CCCC2
InChIInChI=1S/C12H16O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyTXACZUGRCCNKNB-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.43
Rot. Bonds1

About 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 131861922) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
PubChem CID131861922
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
SMILESCc1cc2c(c(S(=O)(=O)O)c1C)CCCC2
InChIInChI=1S/C12H16O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyTXACZUGRCCNKNB-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The IUPAC name of 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 131861922) is 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The canonical SMILES for 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is Cc1cc2c(c(S(=O)(=O)O)c1C)CCCC2.
What is the InChIKey of 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
The InChIKey is TXACZUGRCCNKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?
2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 131861922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).