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

C18H16F2O5S — CID 60606725

IUPAC(3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
SMILESCOc1cccc(OS(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)c1
InChIInChI=1S/C18H16F2O5S/c1-23-14-3-2-4-16(11-14)25-26(21,22)17-8-6-12-9-15(24-18(19)20)7-5-13(12)10-17/h2-5,7,9-11,18H,6,8H2,1H3
InChIKeyZEAOZYKVXPVUDL-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.99
Rot. Bonds6

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

(3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate (PubChem CID 60606725) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
PubChem CID60606725
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name(3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
SMILESCOc1cccc(OS(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)c1
InChIInChI=1S/C18H16F2O5S/c1-23-14-3-2-4-16(11-14)25-26(21,22)17-8-6-12-9-15(24-18(19)20)7-5-13(12)10-17/h2-5,7,9-11,18H,6,8H2,1H3
InChIKeyZEAOZYKVXPVUDL-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate
CID 60606782
N-cyclopentyl-6-(difluoromethoxy)-N-propan-2-yl-3,4-dihydronaphthalene-2-sulfonamide
CID 56569328
(4-methylphenyl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190618
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide
CID 99789480
(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol
CID 97096173
N-(2-cyanoethyl)-6-(difluoromethoxy)-N-(2,2-dimethylpropyl)-3,4-dihydronaphthalene-2-sulfonamide
CID 56549847
7-methoxy-3-(trifluoromethyl)-1,2-dihydronaphthalene
CID 132552094
N-(3,4-dihydronaphthalen-2-ylsulfonyl)-3-methoxybenzamide
CID 86868851
2-(6-methoxy-3,4-dihydronaphthalen-2-yl)propan-2-amine
CID 105471629
N-[4-(difluoromethoxy)phenyl]-2-(3-methoxyphenoxy)acetamide
CID 2323436
(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190635
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The IUPAC name of (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate (CID 60606725) is (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate.
What is the SMILES notation for (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The canonical SMILES for (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate is COc1cccc(OS(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)c1.
What is the InChIKey of (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
The InChIKey is ZEAOZYKVXPVUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-23-14-3-2-4-16(11-14)25-26(21,22)17-8-6-12-9-15(24-18(19)20)7-5-13(12)10-17/h2-5,7,9-11,18H,6,8H2,1H3.
What are the key properties of (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate?
(3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate has a molecular weight of 382.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonate is sourced from PubChem (CID 60606725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).