(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate

C18H27ClO7S — CID 163822136

IUPAC(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate
SMILESCOc1ccc(C)c(OC)c1C(=O)OCC(C)(C)C(C)(C)COS(=O)(=O)Cl
InChIInChI=1S/C18H27ClO7S/c1-12-8-9-13(23-6)14(15(12)24-7)16(20)25-10-17(2,3)18(4,5)11-26-27(19,21)22/h8-9H,10-11H2,1-7H3
InChIKeyNWHXWIBAUOVXJA-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.72
Rot. Bonds9

About (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate

(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate (PubChem CID 163822136) has the molecular formula C18H27ClO7S and a molecular weight of 422.93 g/mol. Its IUPAC name is (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate.

Molecular Properties

Compound Name(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate
PubChem CID163822136
Molecular FormulaC18H27ClO7S
Molecular Weight422.93 g/mol
Exact Mass422.12
IUPAC Name(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate
SMILESCOc1ccc(C)c(OC)c1C(=O)OCC(C)(C)C(C)(C)COS(=O)(=O)Cl
InChIInChI=1S/C18H27ClO7S/c1-12-8-9-13(23-6)14(15(12)24-7)16(20)25-10-17(2,3)18(4,5)11-26-27(19,21)22/h8-9H,10-11H2,1-7H3
InChIKeyNWHXWIBAUOVXJA-UHFFFAOYSA-N
XLogP3.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-Acetyl-7-methoxycoumarin
CID 14116752
8-acetyl-7-ethoxy-2H-chromen-2-one
CID 50925425
8-acetyl-7-propoxy-2H-chromen-2-one
CID 52946829
8-acetyl-7-(benzyloxy)-2H-chromen-2-one
CID 14101447
6-acetyl-7-methoxy-2H-chromen-2-one
CID 850202
5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propyl-chromen-2-one
CID 6474785
Benzyl 2,6-Dimethoxybenzoate
CID 370912
5,7-Dimethoxy-8-(3-Methylbut-2-Enoyl)Chromen-2-One
CID 616303
Methyl 2,4,6-trimethoxybenzoate
CID 289740
Dimethyl 4-methoxyisophthalate
CID 89938
8-acetyl-7-butoxy-2H-chromen-2-one
CID 52943193
8-Propionyl-7-propoxy-2H-chromen-2-one
CID 52946831

Frequently Asked Questions

What is the IUPAC name of (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate?
The IUPAC name of (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate (CID 163822136) is (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate.
What is the SMILES notation for (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate?
The canonical SMILES for (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate is COc1ccc(C)c(OC)c1C(=O)OCC(C)(C)C(C)(C)COS(=O)(=O)Cl.
What is the InChIKey of (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate?
The InChIKey is NWHXWIBAUOVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO7S/c1-12-8-9-13(23-6)14(15(12)24-7)16(20)25-10-17(2,3)18(4,5)11-26-27(19,21)22/h8-9H,10-11H2,1-7H3.
What are the key properties of (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate?
(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate has a molecular weight of 422.93 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate is sourced from PubChem (CID 163822136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).