4-sulfonylnaphthalen-1-one

C10H6O3S — CID 86122643

IUPAC4-sulfonylnaphthalen-1-one
SMILESO=C1C=CC(=S(=O)=O)c2ccccc21
InChIInChI=1S/C10H6O3S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h1-6H
InChIKeyMLDCXILYZCVKQW-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.84
Rot. Bonds

About 4-sulfonylnaphthalen-1-one

4-sulfonylnaphthalen-1-one (PubChem CID 86122643) has the molecular formula C10H6O3S and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-sulfonylnaphthalen-1-one.

Molecular Properties

Compound Name4-sulfonylnaphthalen-1-one
PubChem CID86122643
Molecular FormulaC10H6O3S
Molecular Weight206.22 g/mol
Exact Mass206.00
IUPAC Name4-sulfonylnaphthalen-1-one
SMILESO=C1C=CC(=S(=O)=O)c2ccccc21
InChIInChI=1S/C10H6O3S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h1-6H
InChIKeyMLDCXILYZCVKQW-UHFFFAOYSA-N
XLogP0.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

gold;naphthalene-1,4-dione
CID 159229238
sodium naphthalene-1,4-dione
CID 18935707
hydron;naphthalene-1,4-dione
CID 174880921
hydrazine;naphthalene-1,4-dione
CID 67783218
ethane;naphthalene-1,4-dione
CID 54088717
naphthalene-1,4-dione diazide
CID 21225906
acetic acid;naphthalene-1,4-dione
CID 163817542
isoindole-1,3-dione;naphthalene-1,4-dione
CID 70478975
1-sulfonylnaphthalen-2-one
CID 86122646
naphthalene-1,4-dione;thiopyrylium
CID 87727819
naphthalene-1,4-dione;phenylmethoxymethylbenzene
CID 67613477
4a,8a-dihydronaphthalene-1,4-dione;naphthalene-1,4-dione
CID 158641233

Frequently Asked Questions

What is the IUPAC name of 4-sulfonylnaphthalen-1-one?
The IUPAC name of 4-sulfonylnaphthalen-1-one (CID 86122643) is 4-sulfonylnaphthalen-1-one.
What is the SMILES notation for 4-sulfonylnaphthalen-1-one?
The canonical SMILES for 4-sulfonylnaphthalen-1-one is O=C1C=CC(=S(=O)=O)c2ccccc21.
What is the InChIKey of 4-sulfonylnaphthalen-1-one?
The InChIKey is MLDCXILYZCVKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h1-6H.
What are the key properties of 4-sulfonylnaphthalen-1-one?
4-sulfonylnaphthalen-1-one has a molecular weight of 206.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfonylnaphthalen-1-one is sourced from PubChem (CID 86122643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).