bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate

C12H21Cl7N2O10S2 — CID 91173913

IUPACbis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate
SMILESCN(CCO)OS(C)=O.CN(CCOC(=O)Cl)OS(C)=O.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C5H10ClNO4S.C4H11NO3S.C3Cl6O3/c1-7(11-12(2)9)3-4-10-5(6)8;1-5(3-4-6)8-9(2)7;4-2(5,6)11-1(10)12-3(7,8)9/h3-4H2,1-2H3;6H,3-4H2,1-2H3;
InChIKeyWXXSMSHEYVORER-UHFFFAOYSA-N
MW665.61 g/mol
LogP3.45
Rot. Bonds9

About bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate

bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate (PubChem CID 91173913) has the molecular formula C12H21Cl7N2O10S2 and a molecular weight of 665.61 g/mol. Its IUPAC name is bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate.

Molecular Properties

Compound Namebis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate
PubChem CID91173913
Molecular FormulaC12H21Cl7N2O10S2
Molecular Weight665.61 g/mol
Exact Mass661.85
IUPAC Namebis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate
SMILESCN(CCO)OS(C)=O.CN(CCOC(=O)Cl)OS(C)=O.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C5H10ClNO4S.C4H11NO3S.C3Cl6O3/c1-7(11-12(2)9)3-4-10-5(6)8;1-5(3-4-6)8-9(2)7;4-2(5,6)11-1(10)12-3(7,8)9/h3-4H2,1-2H3;6H,3-4H2,1-2H3;
InChIKeyWXXSMSHEYVORER-UHFFFAOYSA-N
XLogP3.45
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate?
The IUPAC name of bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate (CID 91173913) is bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate.
What is the SMILES notation for bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate?
The canonical SMILES for bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate is CN(CCO)OS(C)=O.CN(CCOC(=O)Cl)OS(C)=O.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate?
The InChIKey is WXXSMSHEYVORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO4S.C4H11NO3S.C3Cl6O3/c1-7(11-12(2)9)3-4-10-5(6)8;1-5(3-4-6)8-9(2)7;4-2(5,6)11-1(10)12-3(7,8)9/h3-4H2,1-2H3;6H,3-4H2,1-2H3;.
What are the key properties of bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate?
bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate has a molecular weight of 665.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trichloromethyl) carbonate;[2-carbonochloridoyloxyethyl(methyl)amino] methanesulfinate;[2-hydroxyethyl(methyl)amino] methanesulfinate is sourced from PubChem (CID 91173913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).