2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene

C30H30Cl2O6P2S2 — CID 155056713

IUPAC2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene
SMILESCCOP(=O)(Oc1ccccc1)SCc1cccc(CCOP(=O)(Oc2ccccc2)SCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C30H30Cl2O6P2S2/c1-2-35-39(33,37-28-12-5-3-6-13-28)42-23-26-11-9-10-25(30(26)32)20-21-36-40(34,38-29-14-7-4-8-15-29)41-22-24-16-18-27(31)19-17-24/h3-19H,2,20-23H2,1H3
InChIKeyPIWHJJPUSVGTND-UHFFFAOYSA-N
MW683.55 g/mol
LogP11.13
Rot. Bonds16

About 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene

2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene (PubChem CID 155056713) has the molecular formula C30H30Cl2O6P2S2 and a molecular weight of 683.55 g/mol. Its IUPAC name is 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene
PubChem CID155056713
Molecular FormulaC30H30Cl2O6P2S2
Molecular Weight683.55 g/mol
Exact Mass682.03
IUPAC Name2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene
SMILESCCOP(=O)(Oc1ccccc1)SCc1cccc(CCOP(=O)(Oc2ccccc2)SCc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C30H30Cl2O6P2S2/c1-2-35-39(33,37-28-12-5-3-6-13-28)42-23-26-11-9-10-25(30(26)32)20-21-36-40(34,38-29-14-7-4-8-15-29)41-22-24-16-18-27(31)19-17-24/h3-19H,2,20-23H2,1H3
InChIKeyPIWHJJPUSVGTND-UHFFFAOYSA-N
XLogP11.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
1-(4-chlorophenyl)sulfinyl-4-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 12941004
[cyclohexylsulfanyl(ethoxy)phosphoryl]oxybenzene
CID 137470215
(4-chlorophenyl)methyl-phenoxyphosphinic acid
CID 22932200
N-[(4-chlorophenyl)methyl]-2-diethoxyphosphorylsulfanylethanamine
CID 71363476
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
(3S)-3-(4-chlorophenyl)-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845607
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
CID 102263185
(3-butyl-2-chlorophenyl) diethyl phosphate
CID 70616337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene?
The IUPAC name of 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene (CID 155056713) is 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene.
What is the SMILES notation for 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene?
The canonical SMILES for 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene is CCOP(=O)(Oc1ccccc1)SCc1cccc(CCOP(=O)(Oc2ccccc2)SCc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene?
The InChIKey is PIWHJJPUSVGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2O6P2S2/c1-2-35-39(33,37-28-12-5-3-6-13-28)42-23-26-11-9-10-25(30(26)32)20-21-36-40(34,38-29-14-7-4-8-15-29)41-22-24-16-18-27(31)19-17-24/h3-19H,2,20-23H2,1H3.
What are the key properties of 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene?
2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene has a molecular weight of 683.55 g/mol, XLogP of 11.13, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[(4-chlorophenyl)methylsulfanyl-phenoxyphosphoryl]oxyethyl]-3-[[ethoxy(phenoxy)phosphoryl]sulfanylmethyl]benzene is sourced from PubChem (CID 155056713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).