4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene

C23H36Cl6O6P2 — CID 99655128

IUPAC4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)[C@@H](O[P@](=O)(OC[C@@H](Cl)CC)[C@@H](CC)CCl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H36Cl6O6P2/c1-5-17(25)13-32-36(30,20(8-4)12-24)35-23(16-9-10-21(28)22(29)11-16)37(31,33-14-18(26)6-2)34-15-19(27)7-3/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19+,20-,23+,36+/m0/s1
InChIKeyHTNSEKFWRQMWCT-SXMDDATNSA-N
MW683.20 g/mol
LogP10.51
Rot. Bonds19

About 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene

4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene (PubChem CID 99655128) has the molecular formula C23H36Cl6O6P2 and a molecular weight of 683.20 g/mol. Its IUPAC name is 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene
PubChem CID99655128
Molecular FormulaC23H36Cl6O6P2
Molecular Weight683.20 g/mol
Exact Mass680.01
IUPAC Name4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)[C@@H](O[P@](=O)(OC[C@@H](Cl)CC)[C@@H](CC)CCl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H36Cl6O6P2/c1-5-17(25)13-32-36(30,20(8-4)12-24)35-23(16-9-10-21(28)22(29)11-16)37(31,33-14-18(26)6-2)34-15-19(27)7-3/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19+,20-,23+,36+/m0/s1
InChIKeyHTNSEKFWRQMWCT-SXMDDATNSA-N
XLogP10.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.20
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene?
The IUPAC name of 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene (CID 99655128) is 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene.
What is the SMILES notation for 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene?
The canonical SMILES for 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene is CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)[C@@H](O[P@](=O)(OC[C@@H](Cl)CC)[C@@H](CC)CCl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene?
The InChIKey is HTNSEKFWRQMWCT-SXMDDATNSA-N. The full InChI is InChI=1S/C23H36Cl6O6P2/c1-5-17(25)13-32-36(30,20(8-4)12-24)35-23(16-9-10-21(28)22(29)11-16)37(31,33-14-18(26)6-2)34-15-19(27)7-3/h9-11,17-20,23H,5-8,12-15H2,1-4H3/t17-,18+,19+,20-,23+,36+/m0/s1.
What are the key properties of 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene?
4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene has a molecular weight of 683.20 g/mol, XLogP of 10.51, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene is sourced from PubChem (CID 99655128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).