potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate

C18H41Cl3KO11P2S+ — CID 158973567

IUPACpotassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OC(C)(C)C.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.O=S(=O)(Cl)OCCl.[K+]
InChIInChI=1S/C9H20ClO4P.C8H19O4P.CH2Cl2O3S.K/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-6-7(3,4)5;/h7H2,1-6H3;1-6H3,(H,9,10);1H2;/q;;;+1
InChIKeyVUVSXZGUVQDSJX-UHFFFAOYSA-N
MW672.99 g/mol
LogP4.34
Rot. Bonds8

About potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate

potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate (PubChem CID 158973567) has the molecular formula C18H41Cl3KO11P2S+ and a molecular weight of 672.99 g/mol. Its IUPAC name is potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate.

Molecular Properties

Compound Namepotassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate
PubChem CID158973567
Molecular FormulaC18H41Cl3KO11P2S+
Molecular Weight672.99 g/mol
Exact Mass671.05
IUPAC Namepotassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OC(C)(C)C.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.O=S(=O)(Cl)OCCl.[K+]
InChIInChI=1S/C9H20ClO4P.C8H19O4P.CH2Cl2O3S.K/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-6-7(3,4)5;/h7H2,1-6H3;1-6H3,(H,9,10);1H2;/q;;;+1
InChIKeyVUVSXZGUVQDSJX-UHFFFAOYSA-N
XLogP4.34
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.99
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;iodomethane
CID 162107188
tert-butyl chloromethyl methyl phosphate
CID 89409373
CID 131873404
CID 131873404
ditert-butyl methylsulfonylmethyl phosphate
CID 156782919
potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride
CID 167691967
chloro(chlorosulfonyloxy)methane;sulfurochloridic acid;thionyl dichloride
CID 159335050
chloro(iodo)methane;ditert-butyl chloromethyl phosphate;ditert-butyl phosphate;methane;tributylazanium
CID 169430874
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
1-[chloromethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]-2,2-dimethylpropane
CID 59862963
chloromethyl dimethyl phosphate
CID 88544336
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701

Frequently Asked Questions

What is the IUPAC name of potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate?
The IUPAC name of potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate (CID 158973567) is potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate.
What is the SMILES notation for potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate?
The canonical SMILES for potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate is CC(C)(C)OP(=O)(O)OC(C)(C)C.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.O=S(=O)(Cl)OCCl.[K+].
What is the InChIKey of potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate?
The InChIKey is VUVSXZGUVQDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO4P.C8H19O4P.CH2Cl2O3S.K/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;1-7(2,3)11-13(9,10)12-8(4,5)6;2-1-6-7(3,4)5;/h7H2,1-6H3;1-6H3,(H,9,10);1H2;/q;;;+1.
What are the key properties of potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate?
potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate has a molecular weight of 672.99 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;chloro(chlorosulfonyloxy)methane;ditert-butyl chloromethyl phosphate;ditert-butyl hydrogen phosphate is sourced from PubChem (CID 158973567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).