(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate

C5H7Cl6O4P — CID 175190839

IUPAC(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
SMILESCC(Cl)(CCl)C(Cl)(OP(=O)(O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl6O4P/c1-3(7,2-6)4(8,5(9,10)11)15-16(12,13)14/h2H2,1H3,(H2,12,13,14)
InChIKeyGTFAJBRQTBTDLA-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.64
Rot. Bonds4

About (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate

(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate (PubChem CID 175190839) has the molecular formula C5H7Cl6O4P and a molecular weight of 374.80 g/mol. Its IUPAC name is (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
PubChem CID175190839
Molecular FormulaC5H7Cl6O4P
Molecular Weight374.80 g/mol
Exact Mass371.82
IUPAC Name(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate
SMILESCC(Cl)(CCl)C(Cl)(OP(=O)(O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl6O4P/c1-3(7,2-6)4(8,5(9,10)11)15-16(12,13)14/h2H2,1H3,(H2,12,13,14)
InChIKeyGTFAJBRQTBTDLA-UHFFFAOYSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.64
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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[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
2,2,2-trichloroethyl dihydrogen phosphate
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[1,1,2-trichloro-2,2-bis(trimethylsilyl)ethyl] dihydrogen phosphate
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Sodium triclofos; Trichlofos sodium; Trichloryl; Tricloryl; Triclos
CID 71651207
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
(2-amino-1-chloropropan-2-yl)phosphonic acid
CID 87518546
sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
CID 59659544
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098

Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate?
The IUPAC name of (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate (CID 175190839) is (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate is CC(Cl)(CCl)C(Cl)(OP(=O)(O)O)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate?
The InChIKey is GTFAJBRQTBTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl6O4P/c1-3(7,2-6)4(8,5(9,10)11)15-16(12,13)14/h2H2,1H3,(H2,12,13,14).
What are the key properties of (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate?
(1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate has a molecular weight of 374.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,3,4-hexachloro-3-methylbutan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 175190839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).