bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone

C27H27O9PS — CID 54513060

IUPACbis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)P(=S)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C27H27O9PS/c1-31-16-10-7-11-17(32-2)22(16)25(28)37(38,26(29)23-18(33-3)12-8-13-19(23)34-4)27(30)24-20(35-5)14-9-15-21(24)36-6/h7-15H,1-6H3
InChIKeyYKMPHKXVIAHNEN-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.04
Rot. Bonds12

About bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone

bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone (PubChem CID 54513060) has the molecular formula C27H27O9PS and a molecular weight of 558.55 g/mol. Its IUPAC name is bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Namebis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
PubChem CID54513060
Molecular FormulaC27H27O9PS
Molecular Weight558.55 g/mol
Exact Mass558.11
IUPAC Namebis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)P(=S)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C27H27O9PS/c1-31-16-10-7-11-17(32-2)22(16)25(28)37(38,26(29)23-18(33-3)12-8-13-19(23)34-4)27(30)24-20(35-5)14-9-15-21(24)36-6/h7-15H,1-6H3
InChIKeyYKMPHKXVIAHNEN-UHFFFAOYSA-N
XLogP5.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-bis(2,6-dimethoxybenzoyl)phosphorylacetic acid
CID 66769792
[(2,6-dichlorophenyl)-(2,6-dimethoxybenzoyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 159912845
CID 158943354
CID 158943354
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
acetyl 2,6-dimethoxybenzoate
CID 57154954
[cyclopentyl-(2,4,6-trimethoxybenzoyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183526
[butyl(propyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22183630
methyl 2-methoxy-6-methoxycarbonyloxybenzoate
CID 174850482
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
2,6-dimethoxybenzohydrazide
CID 2806104
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone (CID 54513060) is bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)P(=S)(C(=O)c1c(OC)cccc1OC)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone?
The InChIKey is YKMPHKXVIAHNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O9PS/c1-31-16-10-7-11-17(32-2)22(16)25(28)37(38,26(29)23-18(33-3)12-8-13-19(23)34-4)27(30)24-20(35-5)14-9-15-21(24)36-6/h7-15H,1-6H3.
What are the key properties of bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone?
bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone has a molecular weight of 558.55 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 54513060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).