2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid

C185H229ClFN19O36S4 — CID 176523769

IUPAC2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.CC(C)c1nccnc1C(=O)O.CC(C)c1nnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O
InChIInChI=1S/C17H18O3S.C14H18O3S.C12H16O3S.C11H14O4S.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.2C10H12O2.C9H12N2O2.3C8H10N2O2.C7H10N2.CO2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-6(2)7-3-4-8-5-9-7;2-1-3/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);2*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3*3-5H,1-2H3,(H,11,12);3-6H,1-2H3;
InChIKeyVLRORDTXUREGNS-UHFFFAOYSA-N
MW3477.68 g/mol
LogP36.74
Rot. Bonds44

About 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid

2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 176523769) has the molecular formula C185H229ClFN19O36S4 and a molecular weight of 3477.68 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID176523769
Molecular FormulaC185H229ClFN19O36S4
Molecular Weight3477.68 g/mol
Exact Mass3474.52
IUPAC Name2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.CC(C)c1nccnc1C(=O)O.CC(C)c1nnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O
InChIInChI=1S/C17H18O3S.C14H18O3S.C12H16O3S.C11H14O4S.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.2C10H12O2.C9H12N2O2.3C8H10N2O2.C7H10N2.CO2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-6(2)7-3-4-8-5-9-7;2-1-3/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);2*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3*3-5H,1-2H3,(H,11,12);3-6H,1-2H3;
InChIKeyVLRORDTXUREGNS-UHFFFAOYSA-N
XLogP36.74
TPSA922.32 Ų
H-Bond Donors13
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003477.68
LogP ≤ 536.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1042

Analyze 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 158150959
CID 158150959
CID 159881536
CID 159881536
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;bis(2-methyl-4-propan-2-ylpyridine);6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176537399
bis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176539932
heptakis(carbon dioxide);5-chloro-2-propan-2-ylbenzoic acid;5-fluoro-2-propan-2-ylbenzoic acid;bis(5-methoxy-2-propan-2-ylbenzoic acid);methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-methyl-4-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;2-propan-2-ylbenzoic acid;3-propan-2-ylbenzoic acid;3-propan-2-yloxetane;5-(2-propan-2-ylphenyl)-2H-tetrazole;2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176540694
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid
CID 176541087

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid (CID 176523769) is 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(Cl)cc1C(=O)O.CC(C)c1ccc(F)cc1C(=O)O.CC(C)c1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(C(N)=O)c1.CC(C)c1ccccc1-c1nn[nH]n1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccccc1C(N)=O.CC(C)c1ccncn1.CC(C)c1cncnc1C(=O)O.CC(C)c1nccnc1C(=O)O.CC(C)c1nnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)n1.O=C=O.
What is the InChIKey of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is VLRORDTXUREGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S.C14H18O3S.C12H16O3S.C11H14O4S.C10H11ClO2.C10H11FO2.C10H12N4.C10H14N2O2.3C10H13NO.2C10H12O2.C9H12N2O2.3C8H10N2O2.C7H10N2.CO2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)9-5-4-8(16(3,14)15)6-10(9)11(12)13;2*1-6(2)8-4-3-7(11)5-9(8)10(12)13;1-7(2)8-5-3-4-6-9(8)10-11-13-14-12-10;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-5-3-4-6-9(8)10(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-5(2)8-10-6(3)4-7(11-8)9(12)13;1-5(2)6-3-9-4-10-7(6)8(11)12;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-6(2)7-3-4-8-5-9-7;2-1-3/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H,12,13);2*3-6H,1-2H3,(H,12,13);3-7H,1-2H3,(H,11,12,13,14);5-6H,1-4H3;3*3-7H,1-2H3,(H2,11,12);2*3-7H,1-2H3,(H,11,12);4-5H,1-3H3,(H,12,13);3*3-5H,1-2H3,(H,11,12);3-6H,1-2H3;.
What are the key properties of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid?
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 3477.68 g/mol, XLogP of 36.74, 44 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;carbon dioxide;5-chloro-2-propan-2-ylbenzoic acid;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;5-fluoro-2-propan-2-ylbenzoic acid;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;6-methyl-2-propan-2-ylpyrimidine-4-carboxylic acid;5-methylsulfonyl-2-propan-2-ylbenzoic acid;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;4-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-(2-propan-2-ylphenyl)-2H-tetrazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-ylpyridazine-4-carboxylic acid;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 176523769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).