benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde

C108H131ClF3MnN11O16S4 — CID 158702410

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.C.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].CCc1ccc2c(c1)CCN2.CCc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.O=CC(F)(F)F.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.O=[Mn]=O.c1ccc2c(c1)CCN2
InChIInChI=1S/C16H15NO3S.C16H17NO2S.C14H13NO2S.C10H12N2O2.C10H10N2O2.C10H12N2.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.6CH4.Mn.2O/c1-12(18)13-7-8-16-14(11-13)9-10-17(16)21(19,20)15-5-3-2-4-6-15;1-2-13-8-9-16-14(12-13)10-11-17(16)20(18,19)15-6-4-3-5-7-15;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;2*1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-8-3-4-10-9(7-8)5-6-11-10;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;3-2(4,5)1-6;;;;;;;;;/h2-8,11H,9-10H2,1H3;3-9,12H,2,10-11H2,1H3;1-9H,10-11H2;5-6,11H,2-4H2,1H3;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;6*1H4;;;
InChIKeyWXSBIWZESLRHJD-UHFFFAOYSA-N
MW2114.95 g/mol
LogP24.97
Rot. Bonds15

About benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde

benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158702410) has the molecular formula C108H131ClF3MnN11O16S4 and a molecular weight of 2114.95 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
PubChem CID158702410
Molecular FormulaC108H131ClF3MnN11O16S4
Molecular Weight2114.95 g/mol
Exact Mass2112.77
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.C.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].CCc1ccc2c(c1)CCN2.CCc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.O=CC(F)(F)F.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.O=[Mn]=O.c1ccc2c(c1)CCN2
InChIInChI=1S/C16H15NO3S.C16H17NO2S.C14H13NO2S.C10H12N2O2.C10H10N2O2.C10H12N2.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.6CH4.Mn.2O/c1-12(18)13-7-8-16-14(11-13)9-10-17(16)21(19,20)15-5-3-2-4-6-15;1-2-13-8-9-16-14(12-13)10-11-17(16)20(18,19)15-6-4-3-5-7-15;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;2*1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-8-3-4-10-9(7-8)5-6-11-10;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;3-2(4,5)1-6;;;;;;;;;/h2-8,11H,9-10H2,1H3;3-9,12H,2,10-11H2,1H3;1-9H,10-11H2;5-6,11H,2-4H2,1H3;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;6*1H4;;;
InChIKeyWXSBIWZESLRHJD-UHFFFAOYSA-N
XLogP24.97
TPSA394.53 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.95
LogP ≤ 524.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde (CID 158702410) is benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde is C.C.C.C.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.CCc1cc2cc[nH]c2cc1N.CCc1cc2cc[nH]c2cc1[N+](=O)[O-].CCc1ccc2c(c1)CCN2.CCc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.O=CC(F)(F)F.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)N1CCc2ccccc21.O=[Mn]=O.c1ccc2c(c1)CCN2.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is WXSBIWZESLRHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S.C16H17NO2S.C14H13NO2S.C10H12N2O2.C10H10N2O2.C10H12N2.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.6CH4.Mn.2O/c1-12(18)13-7-8-16-14(11-13)9-10-17(16)21(19,20)15-5-3-2-4-6-15;1-2-13-8-9-16-14(12-13)10-11-17(16)20(18,19)15-6-4-3-5-7-15;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;2*1-2-7-5-8-3-4-11-9(8)6-10(7)12(13)14;1-2-7-5-8-3-4-12-10(8)6-9(7)11;1-2-8-3-4-10-9(7-8)5-6-11-10;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6;3-2(4,5)1-6;;;;;;;;;/h2-8,11H,9-10H2,1H3;3-9,12H,2,10-11H2,1H3;1-9H,10-11H2;5-6,11H,2-4H2,1H3;3-6,11H,2H2,1H3;3-6,12H,2,11H2,1H3;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;6*1H4;;;.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde?
benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2114.95 g/mol, XLogP of 24.97, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)-2,3-dihydroindole;1-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]ethanone;1-(benzenesulfonyl)-5-ethyl-2,3-dihydroindole;2,3-dihydro-1H-indole;dioxomanganese;5-ethyl-2,3-dihydro-1H-indole;5-ethyl-1H-indol-6-amine;5-ethyl-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158702410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).