chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide

C20H11Cl6O2PS2 — CID 139048198

IUPACchloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESClC(Cl)Cl.ClC(Cl)Cl.O=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4
InChIInChI=1S/C18H9O2PS2.2CHCl3/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21;2*2-1(3)4/h1-9H;2*1H
InChIKeyBWDVCNVXZWSJSU-UHFFFAOYSA-N
MW591.13 g/mol
LogP8.33
Rot. Bonds

About chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide

chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide (PubChem CID 139048198) has the molecular formula C20H11Cl6O2PS2 and a molecular weight of 591.13 g/mol. Its IUPAC name is chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Namechloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
PubChem CID139048198
Molecular FormulaC20H11Cl6O2PS2
Molecular Weight591.13 g/mol
Exact Mass587.81
IUPAC Namechloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESClC(Cl)Cl.ClC(Cl)Cl.O=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4
InChIInChI=1S/C18H9O2PS2.2CHCl3/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21;2*2-1(3)4/h1-9H;2*1H
InChIKeyBWDVCNVXZWSJSU-UHFFFAOYSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The IUPAC name of chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide (CID 139048198) is chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide.
What is the SMILES notation for chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The canonical SMILES for chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide is ClC(Cl)Cl.ClC(Cl)Cl.O=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4.
What is the InChIKey of chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The InChIKey is BWDVCNVXZWSJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9O2PS2.2CHCl3/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21;2*2-1(3)4/h1-9H;2*1H.
What are the key properties of chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide has a molecular weight of 591.13 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide is sourced from PubChem (CID 139048198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).