2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate

C12H14Cl2O4S — CID 82890756

IUPAC2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(C(=O)OCC(C)C)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H14Cl2O4S/c1-7(2)6-18-12(15)10-4-9(13)5-11(8(10)3)19(14,16)17/h4-5,7H,6H2,1-3H3
InChIKeyYNDAKCXCURGRBN-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.39
Rot. Bonds4

About 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate

2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate (PubChem CID 82890756) has the molecular formula C12H14Cl2O4S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Name2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
PubChem CID82890756
Molecular FormulaC12H14Cl2O4S
Molecular Weight325.21 g/mol
Exact Mass324.00
IUPAC Name2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
SMILESCc1c(C(=O)OCC(C)C)cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H14Cl2O4S/c1-7(2)6-18-12(15)10-4-9(13)5-11(8(10)3)19(14,16)17/h4-5,7H,6H2,1-3H3
InChIKeyYNDAKCXCURGRBN-UHFFFAOYSA-N
XLogP3.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
5-chloro-3-[ethyl(propan-2-yl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 82891061
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
5-chloro-3-(1-cyclopropylethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 82890365
propyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 65396915
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65398126
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate (CID 82890756) is 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate is Cc1c(C(=O)OCC(C)C)cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
The InChIKey is YNDAKCXCURGRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4S/c1-7(2)6-18-12(15)10-4-9(13)5-11(8(10)3)19(14,16)17/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate?
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate has a molecular weight of 325.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 82890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).