1-sulfonylnaphthalen-2-one

C10H6O3S — CID 86122646

IUPAC1-sulfonylnaphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1=S(=O)=O
InChIInChI=1S/C10H6O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14(12)13/h1-6H
InChIKeyAKMNDXWQGYKXSX-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.68
Rot. Bonds

About 1-sulfonylnaphthalen-2-one

1-sulfonylnaphthalen-2-one (PubChem CID 86122646) has the molecular formula C10H6O3S and a molecular weight of 206.22 g/mol. Its IUPAC name is 1-sulfonylnaphthalen-2-one.

Molecular Properties

Compound Name1-sulfonylnaphthalen-2-one
PubChem CID86122646
Molecular FormulaC10H6O3S
Molecular Weight206.22 g/mol
Exact Mass206.00
IUPAC Name1-sulfonylnaphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1=S(=O)=O
InChIInChI=1S/C10H6O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14(12)13/h1-6H
InChIKeyAKMNDXWQGYKXSX-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,2-dione diazide
CID 18668389
tetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,12,14,16-octaene-3,4-dione
CID 71438939
4-sulfonylnaphthalen-1-one
CID 86122643
furan;naphthalene-1,2-dione
CID 157089682
hydron;naphthalene-1,4-dione
CID 174880921
gold;naphthalene-1,4-dione
CID 159229238
sodium naphthalene-1,4-dione
CID 18935707
hydrazine;naphthalene-1,4-dione
CID 67783218
ethane;naphthalene-1,4-dione
CID 54088717
3-inden-1-ylideneindene-1,2-dione
CID 67892822
3-sulfonyl-1-benzofuran-2-one
CID 88522853
2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 14290121

Frequently Asked Questions

What is the IUPAC name of 1-sulfonylnaphthalen-2-one?
The IUPAC name of 1-sulfonylnaphthalen-2-one (CID 86122646) is 1-sulfonylnaphthalen-2-one.
What is the SMILES notation for 1-sulfonylnaphthalen-2-one?
The canonical SMILES for 1-sulfonylnaphthalen-2-one is O=C1C=Cc2ccccc2C1=S(=O)=O.
What is the InChIKey of 1-sulfonylnaphthalen-2-one?
The InChIKey is AKMNDXWQGYKXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)14(12)13/h1-6H.
What are the key properties of 1-sulfonylnaphthalen-2-one?
1-sulfonylnaphthalen-2-one has a molecular weight of 206.22 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonylnaphthalen-2-one is sourced from PubChem (CID 86122646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).