(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate

C17H13F3O4S — CID 60606782

IUPAC(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1F)C1=Cc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C17H13F3O4S/c18-15-3-1-2-4-16(15)24-25(21,22)14-8-6-11-9-13(23-17(19)20)7-5-12(11)10-14/h1-5,7,9-10,17H,6,8H2
InChIKeyZJMDXHFMPHAKGN-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.12
Rot. Bonds5

About (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate

(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate (PubChem CID 60606782) has the molecular formula C17H13F3O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
PubChem CID60606782
Molecular FormulaC17H13F3O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1F)C1=Cc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C17H13F3O4S/c18-15-3-1-2-4-16(15)24-25(21,22)14-8-6-11-9-13(23-17(19)20)7-5-12(11)10-14/h1-5,7,9-10,17H,6,8H2
InChIKeyZJMDXHFMPHAKGN-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The IUPAC name of (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate (CID 60606782) is (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate.
What is the SMILES notation for (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The canonical SMILES for (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate is O=S(=O)(Oc1ccccc1F)C1=Cc2ccc(OC(F)F)cc2CC1.
What is the InChIKey of (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The InChIKey is ZJMDXHFMPHAKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4S/c18-15-3-1-2-4-16(15)24-25(21,22)14-8-6-11-9-13(23-17(19)20)7-5-12(11)10-14/h1-5,7,9-10,17H,6,8H2.
What are the key properties of (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate has a molecular weight of 370.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate is sourced from PubChem (CID 60606782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).