sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one

C33H28F3NaO9S3 — CID 157419364

IUPACsodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OC(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.O=S([O-])c1ccccc1.O=S=O.[Na+]
InChIInChI=1S/C16H14O3S.C11H9F3O2.C6H6O2S.Na.O2S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)16-8-4-5-9-7(6-8)2-1-3-10(9)15;7-9(8)6-4-2-1-3-5-6;;1-3-2/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2;1-5H,(H,7,8);;/q;;;+1;/p-1
InChIKeyBPFNCCXFVSMOKJ-UHFFFAOYSA-M
MW744.76 g/mol
LogP3.40
Rot. Bonds4

About sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one

sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 157419364) has the molecular formula C33H28F3NaO9S3 and a molecular weight of 744.76 g/mol. Its IUPAC name is sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Namesodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID157419364
Molecular FormulaC33H28F3NaO9S3
Molecular Weight744.76 g/mol
Exact Mass744.07
IUPAC Namesodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OC(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.O=S([O-])c1ccccc1.O=S=O.[Na+]
InChIInChI=1S/C16H14O3S.C11H9F3O2.C6H6O2S.Na.O2S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)16-8-4-5-9-7(6-8)2-1-3-10(9)15;7-9(8)6-4-2-1-3-5-6;;1-3-2/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2;1-5H,(H,7,8);;/q;;;+1;/p-1
InChIKeyBPFNCCXFVSMOKJ-UHFFFAOYSA-M
XLogP3.40
TPSA151.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
CID 134962252
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
(3,4-Dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
CID 90875832
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 91161784
4-[4-[4-(3,6-Disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorobenzoyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
CID 138724805
[[4-(3-Benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989868
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989896
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989920

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 157419364) is sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(OC(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.O=S([O-])c1ccccc1.O=S=O.[Na+].
What is the InChIKey of sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BPFNCCXFVSMOKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14O3S.C11H9F3O2.C6H6O2S.Na.O2S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)16-8-4-5-9-7(6-8)2-1-3-10(9)15;7-9(8)6-4-2-1-3-5-6;;1-3-2/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2;1-5H,(H,7,8);;/q;;;+1;/p-1.
What are the key properties of sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one?
sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 744.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 157419364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).