(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate

C19H20O6S — CID 46677348

IUPAC(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)c1
InChIInChI=1S/C19H20O6S/c1-11-5-7-16(19-14(20)9-12(2)18(11)19)25-26(21,22)17-10-13(23-3)6-8-15(17)24-4/h5-8,10,12H,9H2,1-4H3
InChIKeyFSHJUQYIWUMTFM-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.47
Rot. Bonds5

About (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate (PubChem CID 46677348) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate
PubChem CID46677348
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)c1
InChIInChI=1S/C19H20O6S/c1-11-5-7-16(19-14(20)9-12(2)18(11)19)25-26(21,22)17-10-13(23-3)6-8-15(17)24-4/h5-8,10,12H,9H2,1-4H3
InChIKeyFSHJUQYIWUMTFM-UHFFFAOYSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxysulfonyl]thiophene-2-carboxylate
CID 31109269
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
CID 24580990
[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
CID 32955623
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 24581006
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
CID 8823391
4,9-dimethoxy-3-methyl-2,3-dihydrophenalen-1-one
CID 12943493
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093

Frequently Asked Questions

What is the IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate (CID 46677348) is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)c3c2C(=O)CC3C)c1.
What is the InChIKey of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is FSHJUQYIWUMTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-11-5-7-16(19-14(20)9-12(2)18(11)19)25-26(21,22)17-10-13(23-3)6-8-15(17)24-4/h5-8,10,12H,9H2,1-4H3.
What are the key properties of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate?
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 376.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 46677348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).