1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate

C13H11F2O3S- — CID 58571655

IUPAC1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)CCc1cccc2ccccc12
InChIInChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18)/p-1
InChIKeyKEGMZRDVGJHVOH-UHFFFAOYSA-M
MW285.29 g/mol
LogP2.91
Rot. Bonds4

About 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate

1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate (PubChem CID 58571655) has the molecular formula C13H11F2O3S- and a molecular weight of 285.29 g/mol. Its IUPAC name is 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate
PubChem CID58571655
Molecular FormulaC13H11F2O3S-
Molecular Weight285.29 g/mol
Exact Mass285.04
IUPAC Name1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)CCc1cccc2ccccc12
InChIInChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18)/p-1
InChIKeyKEGMZRDVGJHVOH-UHFFFAOYSA-M
XLogP2.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate (CID 58571655) is 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate is O=S(=O)([O-])C(F)(F)CCc1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate?
The InChIKey is KEGMZRDVGJHVOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F2O3S/c14-13(15,19(16,17)18)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate?
1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate has a molecular weight of 285.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-naphthalen-1-ylpropane-1-sulfonate is sourced from PubChem (CID 58571655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).