benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane

C124H175ClF6N12O21S5 — CID 162003223

IUPACbenzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC1CCCCC1.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].O=C1CCCCC1.O=Cc1c[nH]c2ccccc12.O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/3C15H11F2NO2S.C15H11NO3S.C9H7NO.C8H7N.C7H15N.C6H5ClO2S.C6H10O.11C2H6.4CH3NO2.CH5N.CH4/c3*16-15(17)13-10-18(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;11*1-2;4*1-2(3)4;1-2;/h3*1-10,15H;1-11H;1-6,10H;1-6,9H;7-8H,2-6H2,1H3;1-5H;1-5H2;11*1-2H3;4*1H3;2H2,1H3;1H4
InChIKeyYSMLKJVHWXNILC-UHFFFAOYSA-N
MW2479.60 g/mol
LogP34.03
Rot. Bonds15

About benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane

benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane (PubChem CID 162003223) has the molecular formula C124H175ClF6N12O21S5 and a molecular weight of 2479.60 g/mol. Its IUPAC name is benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane.

Molecular Properties

Compound Namebenzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane
PubChem CID162003223
Molecular FormulaC124H175ClF6N12O21S5
Molecular Weight2479.60 g/mol
Exact Mass2477.12
IUPAC Namebenzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC1CCCCC1.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].O=C1CCCCC1.O=Cc1c[nH]c2ccccc12.O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/3C15H11F2NO2S.C15H11NO3S.C9H7NO.C8H7N.C7H15N.C6H5ClO2S.C6H10O.11C2H6.4CH3NO2.CH5N.CH4/c3*16-15(17)13-10-18(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;11*1-2;4*1-2(3)4;1-2;/h3*1-10,15H;1-11H;1-6,10H;1-6,9H;7-8H,2-6H2,1H3;1-5H;1-5H2;11*1-2H3;4*1H3;2H2,1H3;1H4
InChIKeyYSMLKJVHWXNILC-UHFFFAOYSA-N
XLogP34.03
TPSA483.82 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002479.60
LogP ≤ 534.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane?
The IUPAC name of benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane (CID 162003223) is benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane.
What is the SMILES notation for benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane?
The canonical SMILES for benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN.CNC1CCCCC1.C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].O=C1CCCCC1.O=Cc1c[nH]c2ccccc12.O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(C(F)F)c2ccccc21.c1ccc2[nH]ccc2c1.
What is the InChIKey of benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane?
The InChIKey is YSMLKJVHWXNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11F2NO2S.C15H11NO3S.C9H7NO.C8H7N.C7H15N.C6H5ClO2S.C6H10O.11C2H6.4CH3NO2.CH5N.CH4/c3*16-15(17)13-10-18(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13;11-6-7-5-10-9-4-2-1-3-8(7)9;1-2-4-8-7(3-1)5-6-9-8;1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;11*1-2;4*1-2(3)4;1-2;/h3*1-10,15H;1-11H;1-6,10H;1-6,9H;7-8H,2-6H2,1H3;1-5H;1-5H2;11*1-2H3;4*1H3;2H2,1H3;1H4.
What are the key properties of benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane?
benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane has a molecular weight of 2479.60 g/mol, XLogP of 34.03, 15 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;tris(1-(benzenesulfonyl)-3-(difluoromethyl)indole);1-(benzenesulfonyl)indole-3-carbaldehyde;cyclohexanone;ethane;1H-indole;1H-indole-3-carbaldehyde;methanamine;methane;N-methylcyclohexanamine;nitromethane is sourced from PubChem (CID 162003223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).