methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid

C18H18O5S — CID 70453659

IUPACmethane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
SMILESC.O=C(c1ccccc1)c1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C17H12O.CH4.H2O4S/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16;;1-5(2,3)4/h1-12H;1H4;(H2,1,2,3,4)
InChIKeyZIQUGNKJVWNXED-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.05
Rot. Bonds2

About methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid

methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid (PubChem CID 70453659) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid.

Molecular Properties

Compound Namemethane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
PubChem CID70453659
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Namemethane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
SMILESC.O=C(c1ccccc1)c1cccc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C17H12O.CH4.H2O4S/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16;;1-5(2,3)4/h1-12H;1H4;(H2,1,2,3,4)
InChIKeyZIQUGNKJVWNXED-UHFFFAOYSA-N
XLogP4.05
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methylsulfonylbenzene;naphthalen-1-yl(phenyl)methanone
CID 174806443
naphthalen-1-yl-(4-phenylphenyl)methanone
CID 23218936
3-(naphthalene-1-carbonyl)benzoate
CID 6947576
(6-ethylnaphthalen-1-yl)-phenylmethanone
CID 67944513
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
CID 87145288
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzoic acid;methane;naphthalene;sulfuric acid
CID 70453655
(2-methylphenyl)-naphthalen-1-ylmethanone;phenyl(pyridin-4-yl)methanone
CID 21432102
naphthalen-1-yl-(4-propan-2-ylsulfanylphenyl)methanone
CID 11197546
[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane
CID 143925290
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
1,2-dimethylhydrazine;diphenylmethanone;phenanthrene
CID 160628551

Frequently Asked Questions

What is the IUPAC name of methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid?
The IUPAC name of methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid (CID 70453659) is methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid.
What is the SMILES notation for methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid?
The canonical SMILES for methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid is C.O=C(c1ccccc1)c1cccc2ccccc12.O=S(=O)(O)O.
What is the InChIKey of methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid?
The InChIKey is ZIQUGNKJVWNXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O.CH4.H2O4S/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16;;1-5(2,3)4/h1-12H;1H4;(H2,1,2,3,4).
What are the key properties of methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid?
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid has a molecular weight of 346.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid is sourced from PubChem (CID 70453659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).