hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

C6H11Cl3O5PS+ — CID 160836552

IUPAChydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCOC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S
InChIInChI=1S/C6H9Cl3O3.HO2PS/c1-5(2,6(7,8)9)12-4(10)11-3;1-3(2)4/h1-3H3;(H-,1,2,4)/p+1
InChIKeyLVQGANLZOFZLSB-UHFFFAOYSA-O
MW332.55 g/mol
LogP3.48
Rot. Bonds1

About hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (PubChem CID 160836552) has the molecular formula C6H11Cl3O5PS+ and a molecular weight of 332.55 g/mol. Its IUPAC name is hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Namehydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
PubChem CID160836552
Molecular FormulaC6H11Cl3O5PS+
Molecular Weight332.55 g/mol
Exact Mass330.91
IUPAC Namehydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCOC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S
InChIInChI=1S/C6H9Cl3O3.HO2PS/c1-5(2,6(7,8)9)12-4(10)11-3;1-3(2)4/h1-3H3;(H-,1,2,4)/p+1
InChIKeyLVQGANLZOFZLSB-UHFFFAOYSA-O
XLogP3.48
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
CID 157067106
bis(hydroxy-oxo-sulfanylphosphanium);(1,1,1-trichloro-2-methylpropan-2-yl) N,N-dimethylcarbamate;1,1,1-trifluoro-2-methylpropan-2-ol
CID 159663087
hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol
CID 158091534
(1,1,1-trichloro-2-methylpropan-2-yl) N-tert-butylcarbamate
CID 58798525
methyl 2,2,3,4,4-pentamethylpentan-3-yl carbonate
CID 167539841
(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
CID 159172104
bis(trichloromethyl) carbonate;2-propan-2-yloxypropane
CID 175047410
(1,1,1,3,3,3-hexabromo-2-methylpropan-2-yl) methyl carbonate
CID 59927307
methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 12559216
bis(2-chloropropan-2-yl) carbonate
CID 88655151
4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 139035177
1,1,1-trichloro-2-methoxy-2-methylpropane
CID 14399470

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The IUPAC name of hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (CID 160836552) is hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is COC(=O)OC(C)(C)C(Cl)(Cl)Cl.O=[P+](O)S.
What is the InChIKey of hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The InChIKey is LVQGANLZOFZLSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9Cl3O3.HO2PS/c1-5(2,6(7,8)9)12-4(10)11-3;1-3(2)4/h1-3H3;(H-,1,2,4)/p+1.
What are the key properties of hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate has a molecular weight of 332.55 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-sulfanylphosphanium;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 160836552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).