2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate

C13H17ClO6S — CID 65398129

IUPAC2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Cl)c(OC)c1C(=O)OCC(C)C
InChIInChI=1S/C13H17ClO6S/c1-8(2)7-20-13(15)11-9(18-3)5-6-10(12(11)19-4)21(14,16)17/h5-6,8H,7H2,1-4H3
InChIKeyDYUZNSAZLRPTOZ-UHFFFAOYSA-N
MW336.79 g/mol
LogP2.44
Rot. Bonds6

About 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate

2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate (PubChem CID 65398129) has the molecular formula C13H17ClO6S and a molecular weight of 336.79 g/mol. Its IUPAC name is 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate
PubChem CID65398129
Molecular FormulaC13H17ClO6S
Molecular Weight336.79 g/mol
Exact Mass336.04
IUPAC Name2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate
SMILESCOc1ccc(S(=O)(=O)Cl)c(OC)c1C(=O)OCC(C)C
InChIInChI=1S/C13H17ClO6S/c1-8(2)7-20-13(15)11-9(18-3)5-6-10(12(11)19-4)21(14,16)17/h5-6,8H,7H2,1-4H3
InChIKeyDYUZNSAZLRPTOZ-UHFFFAOYSA-N
XLogP2.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
2-fluoro-3,4-dimethoxybenzenesulfonyl chloride
CID 84708317
(4-chlorosulfonyloxy-2,2,3,3-tetramethylbutyl) 2,6-dimethoxy-3-methylbenzoate
CID 163822136
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65398126
propan-2-yl 2-(6-chloro-3-chlorosulfonyl-2-methoxyphenyl)acetate
CID 174946779
ethyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 43436808
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate?
The IUPAC name of 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate (CID 65398129) is 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate.
What is the SMILES notation for 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate?
The canonical SMILES for 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate is COc1ccc(S(=O)(=O)Cl)c(OC)c1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate?
The InChIKey is DYUZNSAZLRPTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO6S/c1-8(2)7-20-13(15)11-9(18-3)5-6-10(12(11)19-4)21(14,16)17/h5-6,8H,7H2,1-4H3.
What are the key properties of 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate?
2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate has a molecular weight of 336.79 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-chlorosulfonyl-2,6-dimethoxybenzoate is sourced from PubChem (CID 65398129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).