propan-2-yl naphthalene-2-sulfonate

C13H14O3S — CID 54505211

IUPACpropan-2-yl naphthalene-2-sulfonate
SMILESCC(C)OS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
InChIKeyYFEVAZJEFQKILO-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.95
Rot. Bonds3

About propan-2-yl naphthalene-2-sulfonate

propan-2-yl naphthalene-2-sulfonate (PubChem CID 54505211) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is propan-2-yl naphthalene-2-sulfonate.

Molecular Properties

Compound Namepropan-2-yl naphthalene-2-sulfonate
PubChem CID54505211
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namepropan-2-yl naphthalene-2-sulfonate
SMILESCC(C)OS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
InChIKeyYFEVAZJEFQKILO-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl naphthalene-2-sulfonate?
The IUPAC name of propan-2-yl naphthalene-2-sulfonate (CID 54505211) is propan-2-yl naphthalene-2-sulfonate.
What is the SMILES notation for propan-2-yl naphthalene-2-sulfonate?
The canonical SMILES for propan-2-yl naphthalene-2-sulfonate is CC(C)OS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of propan-2-yl naphthalene-2-sulfonate?
The InChIKey is YFEVAZJEFQKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10(2)16-17(14,15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3.
What are the key properties of propan-2-yl naphthalene-2-sulfonate?
propan-2-yl naphthalene-2-sulfonate has a molecular weight of 250.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl naphthalene-2-sulfonate is sourced from PubChem (CID 54505211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).