2-propan-2-ylnaphthalene-1-sulfonic acid

C13H14O3S — CID 3015536

IUPAC2-propan-2-ylnaphthalene-1-sulfonic acid
SMILESCC(C)c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O3S/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)
InChIKeyZTFYJIXFKGPCHV-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.21
Rot. Bonds2

About 2-propan-2-ylnaphthalene-1-sulfonic acid

2-propan-2-ylnaphthalene-1-sulfonic acid (PubChem CID 3015536) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-propan-2-ylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-propan-2-ylnaphthalene-1-sulfonic acid
PubChem CID3015536
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name2-propan-2-ylnaphthalene-1-sulfonic acid
SMILESCC(C)c1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C13H14O3S/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)17(14,15)16/h3-9H,1-2H3,(H,14,15,16)
InChIKeyZTFYJIXFKGPCHV-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.21
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-propan-2-ylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-propan-2-ylnaphthalene-1-sulfonic acid (CID 3015536) is 2-propan-2-ylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-propan-2-ylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-propan-2-ylnaphthalene-1-sulfonic acid is CC(C)c1ccc2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-propan-2-ylnaphthalene-1-sulfonic acid?
The InChIKey is ZTFYJIXFKGPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9(2)11-8-7-10-5-3-4-6-12(10)13(11)17(14,15)16/h3-9H,1-2H3,(H,14,15,16).
What are the key properties of 2-propan-2-ylnaphthalene-1-sulfonic acid?
2-propan-2-ylnaphthalene-1-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 3015536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).