(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone

C20H22O10S — CID 88824717

IUPAC(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)S(=O)(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C20H22O10S/c1-25-13-7-11(8-14(26-2)17(13)29-5)19(21)31(23,24)20(22)12-9-15(27-3)18(30-6)16(10-12)28-4/h7-10H,1-6H3
InChIKeyDFJQSBATTXCBPT-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.13
Rot. Bonds8

About (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone

(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 88824717) has the molecular formula C20H22O10S and a molecular weight of 454.45 g/mol. Its IUPAC name is (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID88824717
Molecular FormulaC20H22O10S
Molecular Weight454.45 g/mol
Exact Mass454.09
IUPAC Name(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)S(=O)(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C20H22O10S/c1-25-13-7-11(8-14(26-2)17(13)29-5)19(21)31(23,24)20(22)12-9-15(27-3)18(30-6)16(10-12)28-4/h7-10H,1-6H3
InChIKeyDFJQSBATTXCBPT-UHFFFAOYSA-N
XLogP2.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone (CID 88824717) is (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)S(=O)(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DFJQSBATTXCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O10S/c1-25-13-7-11(8-14(26-2)17(13)29-5)19(21)31(23,24)20(22)12-9-15(27-3)18(30-6)16(10-12)28-4/h7-10H,1-6H3.
What are the key properties of (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone?
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 454.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 88824717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).