naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite

C18H12O6S2 — CID 20695862

IUPACnaphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite
SMILESO=C1c2ccccc2S(=O)(=O)C1OS(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H12O6S2/c19-17-15-7-3-4-8-16(15)26(21,22)18(17)24-25(20)23-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H
InChIKeyYZCLNDNSYMZLKB-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.81
Rot. Bonds4

About naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite

naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite (PubChem CID 20695862) has the molecular formula C18H12O6S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite.

Molecular Properties

Compound Namenaphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite
PubChem CID20695862
Molecular FormulaC18H12O6S2
Molecular Weight388.42 g/mol
Exact Mass388.01
IUPAC Namenaphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite
SMILESO=C1c2ccccc2S(=O)(=O)C1OS(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H12O6S2/c19-17-15-7-3-4-8-16(15)26(21,22)18(17)24-25(20)23-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H
InChIKeyYZCLNDNSYMZLKB-UHFFFAOYSA-N
XLogP2.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalen-2-yl sulfite;nickel
CID 175470148
(2R)-2-ethyl-1,1-dioxo-1-benzothiophen-3-one
CID 822395
(2-methyloxiran-2-yl)methyl naphthalen-2-yl sulfite
CID 20710235
2-(3,5-dinaphthalen-2-yloxyphenoxy)naphthalene
CID 135017313
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19382436
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
3-(2-naphthalen-2-yloxyethyl)-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884383
(4-butoxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone;(2-methyl-1,1-dioxo-4-propoxy-1λ6,2-benzothiazin-3-yl)-naphthalen-2-ylmethanone
CID 158330362
3,4-dinaphthalen-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 139265408
1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one
CID 91536083
(2S)-2-naphthalen-2-yl-3,4-dihydro-2H-naphthalen-1-one
CID 90280813
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite?
The IUPAC name of naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite (CID 20695862) is naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite.
What is the SMILES notation for naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite?
The canonical SMILES for naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite is O=C1c2ccccc2S(=O)(=O)C1OS(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite?
The InChIKey is YZCLNDNSYMZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6S2/c19-17-15-7-3-4-8-16(15)26(21,22)18(17)24-25(20)23-14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H.
What are the key properties of naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite?
naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite has a molecular weight of 388.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (1,1,3-trioxo-1-benzothiophen-2-yl) sulfite is sourced from PubChem (CID 20695862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).