potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene

C99H129Br2KNNaO17S3 — CID 158541132

IUPACpotassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene
SMILESBrC1C=CCCC1.BrCCOCc1ccccc1.C1=CCCC(CCOCc2ccccc2)=C1.CC(C)(C)OC(=O)CO.CC(C)(C)OC(=O)N1O[C@@]2(CCOCc3ccccc3)C=C[C@@H]1CC2.CC(C)(C)[O-].O=S(=O)(c1ccccc1)C1(CCOCc2ccccc2)C=CCCC1.O=S(=O)(c1ccccc1)C1C=CCCC1.O=[S-](=O)c1ccccc1.[K+].[Na+]
InChIInChI=1S/C21H24O3S.C20H27NO4.C15H18O.C12H14O2S.C9H11BrO.C6H9Br.C6H12O3.C6H5O2S.C4H9O.K.Na/c22-25(23,20-12-6-2-7-13-20)21(14-8-3-9-15-21)16-17-24-18-19-10-4-1-5-11-19;1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-6-7-11-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;1-6(2,3)9-5(8)4-7;7-9(8)6-4-2-1-3-5-6;1-4(2,3)5;;/h1-2,4-8,10-14H,3,9,15-18H2;4-9,11,17H,10,12-15H2,1-3H3;1-3,5-7,9-10H,4,8,11-13H2;1,3-5,7-9,12H,2,6,10H2;1-5H,6-8H2;2,4,6H,1,3,5H2;7H,4H2,1-3H3;1-5H;1-3H3;;/q;;;;;;;2*-1;2*+1/t;17-,20+;;;;;;;;;/m.1........./s1
InChIKeyOJCKUVFFGXCDEP-HDDIQYEASA-N
MW1923.21 g/mol
LogP16.13
Rot. Bonds25

About potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene

potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene (PubChem CID 158541132) has the molecular formula C99H129Br2KNNaO17S3 and a molecular weight of 1923.21 g/mol. Its IUPAC name is potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene.

Molecular Properties

Compound Namepotassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene
PubChem CID158541132
Molecular FormulaC99H129Br2KNNaO17S3
Molecular Weight1923.21 g/mol
Exact Mass1919.63
IUPAC Namepotassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene
SMILESBrC1C=CCCC1.BrCCOCc1ccccc1.C1=CCCC(CCOCc2ccccc2)=C1.CC(C)(C)OC(=O)CO.CC(C)(C)OC(=O)N1O[C@@]2(CCOCc3ccccc3)C=C[C@@H]1CC2.CC(C)(C)[O-].O=S(=O)(c1ccccc1)C1(CCOCc2ccccc2)C=CCCC1.O=S(=O)(c1ccccc1)C1C=CCCC1.O=[S-](=O)c1ccccc1.[K+].[Na+]
InChIInChI=1S/C21H24O3S.C20H27NO4.C15H18O.C12H14O2S.C9H11BrO.C6H9Br.C6H12O3.C6H5O2S.C4H9O.K.Na/c22-25(23,20-12-6-2-7-13-20)21(14-8-3-9-15-21)16-17-24-18-19-10-4-1-5-11-19;1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-6-7-11-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;1-6(2,3)9-5(8)4-7;7-9(8)6-4-2-1-3-5-6;1-4(2,3)5;;/h1-2,4-8,10-14H,3,9,15-18H2;4-9,11,17H,10,12-15H2,1-3H3;1-3,5-7,9-10H,4,8,11-13H2;1,3-5,7-9,12H,2,6,10H2;1-5H,6-8H2;2,4,6H,1,3,5H2;7H,4H2,1-3H3;1-5H;1-3H3;;/q;;;;;;;2*-1;2*+1/t;17-,20+;;;;;;;;;/m.1........./s1
InChIKeyOJCKUVFFGXCDEP-HDDIQYEASA-N
XLogP16.13
TPSA247.70 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.21
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene with MolForge

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Related Compounds

tert-butyl 1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 72541885
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968905
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene?
The IUPAC name of potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene (CID 158541132) is potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene.
What is the SMILES notation for potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene?
The canonical SMILES for potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene is BrC1C=CCCC1.BrCCOCc1ccccc1.C1=CCCC(CCOCc2ccccc2)=C1.CC(C)(C)OC(=O)CO.CC(C)(C)OC(=O)N1O[C@@]2(CCOCc3ccccc3)C=C[C@@H]1CC2.CC(C)(C)[O-].O=S(=O)(c1ccccc1)C1(CCOCc2ccccc2)C=CCCC1.O=S(=O)(c1ccccc1)C1C=CCCC1.O=[S-](=O)c1ccccc1.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene?
The InChIKey is OJCKUVFFGXCDEP-HDDIQYEASA-N. The full InChI is InChI=1S/C21H24O3S.C20H27NO4.C15H18O.C12H14O2S.C9H11BrO.C6H9Br.C6H12O3.C6H5O2S.C4H9O.K.Na/c22-25(23,20-12-6-2-7-13-20)21(14-8-3-9-15-21)16-17-24-18-19-10-4-1-5-11-19;1-19(2,3)24-18(22)21-17-9-11-20(25-21,12-10-17)13-14-23-15-16-7-5-4-6-8-16;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;10-6-7-11-8-9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;1-6(2,3)9-5(8)4-7;7-9(8)6-4-2-1-3-5-6;1-4(2,3)5;;/h1-2,4-8,10-14H,3,9,15-18H2;4-9,11,17H,10,12-15H2,1-3H3;1-3,5-7,9-10H,4,8,11-13H2;1,3-5,7-9,12H,2,6,10H2;1-5H,6-8H2;2,4,6H,1,3,5H2;7H,4H2,1-3H3;1-5H;1-3H3;;/q;;;;;;;2*-1;2*+1/t;17-,20+;;;;;;;;;/m.1........./s1.
What are the key properties of potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene?
potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene has a molecular weight of 1923.21 g/mol, XLogP of 16.13, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-[1-(benzenesulfonyl)cyclohex-2-en-1-yl]ethoxymethylbenzene;3-bromocyclohexene;2-bromoethoxymethylbenzene;tert-butyl 2-hydroxyacetate;tert-butyl (1S,4S)-1-(2-phenylmethoxyethyl)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate;2-cyclohexa-1,3-dien-1-ylethoxymethylbenzene;cyclohex-2-en-1-ylsulfonylbenzene;2-methylpropan-2-olate;sulfinatobenzene is sourced from PubChem (CID 158541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).