hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol

C4H9Cl3O3PS+ — CID 158091534

IUPAChydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.O=[P+](O)S
InChIInChI=1S/C4H7Cl3O.HO2PS/c1-3(2,8)4(5,6)7;1-3(2)4/h8H,1-2H3;(H-,1,2,4)/p+1
InChIKeyJDXDRJBTOYATLA-UHFFFAOYSA-O
MW274.51 g/mol
LogP2.69
Rot. Bonds

About hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol

hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 158091534) has the molecular formula C4H9Cl3O3PS+ and a molecular weight of 274.51 g/mol. Its IUPAC name is hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Namehydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID158091534
Molecular FormulaC4H9Cl3O3PS+
Molecular Weight274.51 g/mol
Exact Mass272.91
IUPAC Namehydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.O=[P+](O)S
InChIInChI=1S/C4H7Cl3O.HO2PS/c1-3(2,8)4(5,6)7;1-3(2)4/h8H,1-2H3;(H-,1,2,4)/p+1
InChIKeyJDXDRJBTOYATLA-UHFFFAOYSA-O
XLogP2.69
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
CID 5284505
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;methyl (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
CID 160836552
ethanol;1,1,1-trichloro-2-methylpropan-2-ol
CID 88520604
hydroxy-methoxy-oxophosphanium;3-methoxy-2,3-dimethylbutan-2-ol
CID 175329142
dihydroxy(oxo)phosphanium;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 88726549
dihydroxy(oxo)phosphanium;(1,1,1-trichloro-2-methylpropan-2-yl) acetate
CID 157067106
dihydroxy(oxo)phosphanium;1,3,5-trichloro-3-methylpentane
CID 158600655
hydroxy-oxo-sulfanylphosphanium;phosphono dihydrogen phosphate
CID 173095788
CID 155675070
CID 155675070
1,1,2-trichloropropane-1,2-diol
CID 87301844
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol (CID 158091534) is hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol is CC(C)(O)C(Cl)(Cl)Cl.O=[P+](O)S.
What is the InChIKey of hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is JDXDRJBTOYATLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7Cl3O.HO2PS/c1-3(2,8)4(5,6)7;1-3(2)4/h8H,1-2H3;(H-,1,2,4)/p+1.
What are the key properties of hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol?
hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 274.51 g/mol, XLogP of 2.69, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 158091534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).