naphthalene-2-thiol;trifluoromethanesulfonic acid

C11H9F3O3S2 — CID 162622443

IUPACnaphthalene-2-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1ccc2ccccc2c1
InChIInChI=1S/C10H8S.CHF3O3S/c11-10-6-5-8-3-1-2-4-9(8)7-10;2-1(3,4)8(5,6)7/h1-7,11H;(H,5,6,7)
InChIKeyXORLRZKFJUQCMM-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.52
Rot. Bonds

About naphthalene-2-thiol;trifluoromethanesulfonic acid

naphthalene-2-thiol;trifluoromethanesulfonic acid (PubChem CID 162622443) has the molecular formula C11H9F3O3S2 and a molecular weight of 310.32 g/mol. Its IUPAC name is naphthalene-2-thiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namenaphthalene-2-thiol;trifluoromethanesulfonic acid
PubChem CID162622443
Molecular FormulaC11H9F3O3S2
Molecular Weight310.32 g/mol
Exact Mass309.99
IUPAC Namenaphthalene-2-thiol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.Sc1ccc2ccccc2c1
InChIInChI=1S/C10H8S.CHF3O3S/c11-10-6-5-8-3-1-2-4-9(8)7-10;2-1(3,4)8(5,6)7/h1-7,11H;(H,5,6,7)
InChIKeyXORLRZKFJUQCMM-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalene-2-thiol;trifluoromethanesulfonic acid?
The IUPAC name of naphthalene-2-thiol;trifluoromethanesulfonic acid (CID 162622443) is naphthalene-2-thiol;trifluoromethanesulfonic acid.
What is the SMILES notation for naphthalene-2-thiol;trifluoromethanesulfonic acid?
The canonical SMILES for naphthalene-2-thiol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.Sc1ccc2ccccc2c1.
What is the InChIKey of naphthalene-2-thiol;trifluoromethanesulfonic acid?
The InChIKey is XORLRZKFJUQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8S.CHF3O3S/c11-10-6-5-8-3-1-2-4-9(8)7-10;2-1(3,4)8(5,6)7/h1-7,11H;(H,5,6,7).
What are the key properties of naphthalene-2-thiol;trifluoromethanesulfonic acid?
naphthalene-2-thiol;trifluoromethanesulfonic acid has a molecular weight of 310.32 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-thiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).