(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane

C20H40Cl4O6P2 — CID 98527087

IUPAC(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)C(C(C)C)P(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC
InChIInChI=1S/C20H40Cl4O6P2/c1-7-16(21)11-27-31(25,28-12-17(22)8-2)20(15(5)6)32(26,29-13-18(23)9-3)30-14-19(24)10-4/h15-20H,7-14H2,1-6H3/t16-,17-,18-,19+,20?,32?/m1/s1
InChIKeyIZHBVGQTGCJVOX-BFRUVIAXSA-N
MW580.29 g/mol
LogP8.49
Rot. Bonds19

About (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane

(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane (PubChem CID 98527087) has the molecular formula C20H40Cl4O6P2 and a molecular weight of 580.29 g/mol. Its IUPAC name is (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane.

Molecular Properties

Compound Name(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane
PubChem CID98527087
Molecular FormulaC20H40Cl4O6P2
Molecular Weight580.29 g/mol
Exact Mass578.11
IUPAC Name(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane
SMILESCC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)C(C(C)C)P(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC
InChIInChI=1S/C20H40Cl4O6P2/c1-7-16(21)11-27-31(25,28-12-17(22)8-2)20(15(5)6)32(26,29-13-18(23)9-3)30-14-19(24)10-4/h15-20H,7-14H2,1-6H3/t16-,17-,18-,19+,20?,32?/m1/s1
InChIKeyIZHBVGQTGCJVOX-BFRUVIAXSA-N
XLogP8.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.29
LogP ≤ 58.49
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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Related Compounds

(2R)-1-[[(1R)-1-bis[(2R)-2-chlorobutoxy]phosphorylethoxy]-[(2R)-2-chlorobutyl]phosphoryl]oxy-2-chlorobutane
CID 98527028
[(E)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] [(2S)-2-chlorobutyl] [(2R)-2-chlorobutyl] phosphate
CID 98527111
[(Z)-3-bis[(2R)-2-chlorobutoxy]phosphoryloxybut-2-en-2-yl] bis[(2R)-2-chlorobutyl] phosphate
CID 98527117
4-[(R)-bis[(2R)-2-chlorobutoxy]phosphoryl-[[(2S)-1-chlorobutan-2-yl]-[(2S)-2-chlorobutoxy]phosphoryl]oxymethyl]-1,2-dichlorobenzene
CID 99655128
tris[(2R)-2-chloropropyl] phosphate
CID 91865019
bis(2-bromopropyl) 2-chloropropyl phosphate
CID 71364134
2-diethoxyphosphorylbutane
CID 2733649
bis(2-chloropropyl) propyl phosphate
CID 142724190
2-methyl-1-[methyl(2-methylbutoxy)phosphoryl]oxybutane
CID 170850967
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980
1,2-dichloro-3-[chloromethyl(prop-2-enoxy)phosphoryl]oxypropane
CID 54477640
2-[chloro(ethyl)phosphoryl]oxybutane
CID 170850887

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane?
The IUPAC name of (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane (CID 98527087) is (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane.
What is the SMILES notation for (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane?
The canonical SMILES for (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane is CC[C@@H](Cl)COP(=O)(OC[C@H](Cl)CC)C(C(C)C)P(=O)(OC[C@H](Cl)CC)OC[C@@H](Cl)CC.
What is the InChIKey of (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane?
The InChIKey is IZHBVGQTGCJVOX-BFRUVIAXSA-N. The full InChI is InChI=1S/C20H40Cl4O6P2/c1-7-16(21)11-27-31(25,28-12-17(22)8-2)20(15(5)6)32(26,29-13-18(23)9-3)30-14-19(24)10-4/h15-20H,7-14H2,1-6H3/t16-,17-,18-,19+,20?,32?/m1/s1.
What are the key properties of (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane?
(2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane has a molecular weight of 580.29 g/mol, XLogP of 8.49, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-bis[(2R)-2-chlorobutoxy]phosphoryl-2-methylpropyl]-[(2R)-2-chlorobutoxy]phosphoryl]oxy-2-chlorobutane is sourced from PubChem (CID 98527087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).