14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene

C20H12ClO2PS — CID 102273025

IUPAC14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
SMILESClP1Oc2ccc3ccccc3c2Sc2c(ccc3ccccc23)O1
InChIInChI=1S/C20H12ClO2PS/c21-24-22-17-11-9-13-5-1-3-7-15(13)19(17)25-20-16-8-4-2-6-14(16)10-12-18(20)23-24/h1-12H
InChIKeyXINPXEJPQJHWCR-UHFFFAOYSA-N
MW382.81 g/mol
LogP7.38
Rot. Bonds

About 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene

14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene (PubChem CID 102273025) has the molecular formula C20H12ClO2PS and a molecular weight of 382.81 g/mol. Its IUPAC name is 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene.

Molecular Properties

Compound Name14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
PubChem CID102273025
Molecular FormulaC20H12ClO2PS
Molecular Weight382.81 g/mol
Exact Mass382.00
IUPAC Name14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
SMILESClP1Oc2ccc3ccccc3c2Sc2c(ccc3ccccc23)O1
InChIInChI=1S/C20H12ClO2PS/c21-24-22-17-11-9-13-5-1-3-7-15(13)19(17)25-20-16-8-4-2-6-14(16)10-12-18(20)23-24/h1-12H
InChIKeyXINPXEJPQJHWCR-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.81
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene?
The IUPAC name of 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene (CID 102273025) is 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene.
What is the SMILES notation for 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene?
The canonical SMILES for 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene is ClP1Oc2ccc3ccccc3c2Sc2c(ccc3ccccc23)O1.
What is the InChIKey of 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene?
The InChIKey is XINPXEJPQJHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClO2PS/c21-24-22-17-11-9-13-5-1-3-7-15(13)19(17)25-20-16-8-4-2-6-14(16)10-12-18(20)23-24/h1-12H.
What are the key properties of 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene?
14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene has a molecular weight of 382.81 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene is sourced from PubChem (CID 102273025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).