acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide

C34H57N3O15P2S2 — CID 159780967

IUPACacetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide
SMILESCC(=O)O.CCOP(=O)(CCC(C)C(C)=O)OCC.CCOP(=O)(CCC1(C)C(C)=Nc2ccccc21)OCC.NNc1ccc(S(=O)(=O)O)cc1.O=S(=O)=O
InChIInChI=1S/C16H24NO3P.C10H21O4P.C6H8N2O3S.C2H4O2.O3S/c1-5-19-21(18,20-6-2)12-11-16(4)13(3)17-15-10-8-7-9-14(15)16;1-5-13-15(12,14-6-2)8-7-9(3)10(4)11;7-8-5-1-3-6(4-2-5)12(9,10)11;1-2(3)4;1-4(2)3/h7-10H,5-6,11-12H2,1-4H3;9H,5-8H2,1-4H3;1-4,8H,7H2,(H,9,10,11);1H3,(H,3,4);
InChIKeyUGXMMUNWXOMXHX-UHFFFAOYSA-N
MW873.92 g/mol
LogP6.88
Rot. Bonds17

About acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide

acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide (PubChem CID 159780967) has the molecular formula C34H57N3O15P2S2 and a molecular weight of 873.92 g/mol. Its IUPAC name is acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Nameacetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide
PubChem CID159780967
Molecular FormulaC34H57N3O15P2S2
Molecular Weight873.92 g/mol
Exact Mass873.27
IUPAC Nameacetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide
SMILESCC(=O)O.CCOP(=O)(CCC(C)C(C)=O)OCC.CCOP(=O)(CCC1(C)C(C)=Nc2ccccc21)OCC.NNc1ccc(S(=O)(=O)O)cc1.O=S(=O)=O
InChIInChI=1S/C16H24NO3P.C10H21O4P.C6H8N2O3S.C2H4O2.O3S/c1-5-19-21(18,20-6-2)12-11-16(4)13(3)17-15-10-8-7-9-14(15)16;1-5-13-15(12,14-6-2)8-7-9(3)10(4)11;7-8-5-1-3-6(4-2-5)12(9,10)11;1-2(3)4;1-4(2)3/h7-10H,5-6,11-12H2,1-4H3;9H,5-8H2,1-4H3;1-4,8H,7H2,(H,9,10,11);1H3,(H,3,4);
InChIKeyUGXMMUNWXOMXHX-UHFFFAOYSA-N
XLogP6.88
TPSA281.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.92
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide?
The IUPAC name of acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide (CID 159780967) is acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide?
The canonical SMILES for acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide is CC(=O)O.CCOP(=O)(CCC(C)C(C)=O)OCC.CCOP(=O)(CCC1(C)C(C)=Nc2ccccc21)OCC.NNc1ccc(S(=O)(=O)O)cc1.O=S(=O)=O.
What is the InChIKey of acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide?
The InChIKey is UGXMMUNWXOMXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO3P.C10H21O4P.C6H8N2O3S.C2H4O2.O3S/c1-5-19-21(18,20-6-2)12-11-16(4)13(3)17-15-10-8-7-9-14(15)16;1-5-13-15(12,14-6-2)8-7-9(3)10(4)11;7-8-5-1-3-6(4-2-5)12(9,10)11;1-2(3)4;1-4(2)3/h7-10H,5-6,11-12H2,1-4H3;9H,5-8H2,1-4H3;1-4,8H,7H2,(H,9,10,11);1H3,(H,3,4);.
What are the key properties of acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide?
acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide has a molecular weight of 873.92 g/mol, XLogP of 6.88, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(2-diethoxyphosphorylethyl)-2,3-dimethylindole;5-diethoxyphosphoryl-3-methylpentan-2-one;4-hydrazinylbenzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 159780967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).