(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate

C6H11Cl4O4P — CID 54000646

IUPAC(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
SMILESCC(C)(OP(=O)(O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-5(2,14-15(11,12)13)4(7)3-6(8,9)10/h4H,3H2,1-2H3,(H2,11,12,13)
InChIKeyKLIJZBBBBNWNJN-UHFFFAOYSA-N
MW319.94 g/mol
LogP3.24
Rot. Bonds4

About (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate

(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate (PubChem CID 54000646) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
PubChem CID54000646
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Name(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
SMILESCC(C)(OP(=O)(O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-5(2,14-15(11,12)13)4(7)3-6(8,9)10/h4H,3H2,1-2H3,(H2,11,12,13)
InChIKeyKLIJZBBBBNWNJN-UHFFFAOYSA-N
XLogP3.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.94
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
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[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
trifluoromethyl dihydrogen phosphate
CID 23129820
(2-tert-butyl-3,3-dimethylbutyl) dihydrogen phosphate
CID 58431242
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407

Frequently Asked Questions

What is the IUPAC name of (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate?
The IUPAC name of (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate (CID 54000646) is (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate?
The canonical SMILES for (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate is CC(C)(OP(=O)(O)O)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate?
The InChIKey is KLIJZBBBBNWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c1-5(2,14-15(11,12)13)4(7)3-6(8,9)10/h4H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate?
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate has a molecular weight of 319.94 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 54000646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).