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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde

C95H107ClF3MnN9O16S4 — CID 160601559

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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.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.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.3CH4.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;1-2-8-3-4-10-9(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;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;3*1H4;;;
InChIKeyIMSXCLAQGBENOH-UHFFFAOYSA-N
MW1906.60 g/mol
LogP20.74
Rot. Bonds14

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-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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160601559) has the molecular formula C95H107ClF3MnN9O16S4 and a molecular weight of 1906.60 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-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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
PubChem CID160601559
Molecular FormulaC95H107ClF3MnN9O16S4
Molecular Weight1906.60 g/mol
Exact Mass1904.57
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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.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.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.3CH4.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;1-2-8-3-4-10-9(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;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;3*1H4;;;
InChIKeyIMSXCLAQGBENOH-UHFFFAOYSA-N
XLogP20.74
TPSA352.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.60
LogP ≤ 520.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde (CID 160601559) 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-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-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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.CCc1cc2c(cc1[N+](=O)[O-])NCC2.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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is IMSXCLAQGBENOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S.C16H17NO2S.C14H13NO2S.C10H12N2O2.C10H10N2O2.C10H13N.C8H9N.C6H5ClO2S.C2HF3O.3CH4.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;1-2-8-3-4-10-9(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;3-4,7,11H,2,5-6H2,1H3;1-4,9H,5-6H2;1-5H;1H;3*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-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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1906.60 g/mol, XLogP of 20.74, 14 rotatable bonds, 4 hydrogen bond donors, and 19 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-6-nitro-2,3-dihydro-1H-indole;5-ethyl-6-nitro-1H-indole;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160601559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).