3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate

C14H19ClO4S — CID 66226010

IUPAC3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO4S/c1-10-5-6-11(9-12(10)20(15,17)18)13(16)19-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyLLGFICDESLMRKA-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.52
Rot. Bonds4

About 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate

3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate (PubChem CID 66226010) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
PubChem CID66226010
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO4S/c1-10-5-6-11(9-12(10)20(15,17)18)13(16)19-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyLLGFICDESLMRKA-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
5-[ethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65372594

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate (CID 66226010) is 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate is Cc1ccc(C(=O)OCCC(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate?
The InChIKey is LLGFICDESLMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-10-5-6-11(9-12(10)20(15,17)18)13(16)19-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate?
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate has a molecular weight of 318.82 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate is sourced from PubChem (CID 66226010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).