3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate

C14H19ClO4S — CID 65398507

IUPAC3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OCCC(C)C)c1C
InChIInChI=1S/C14H19ClO4S/c1-9(2)5-6-19-14(16)13-8-12(20(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3
InChIKeyVNLBEXCEAZIOMY-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.43
Rot. Bonds5

About 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate

3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate (PubChem CID 65398507) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Name3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
PubChem CID65398507
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OCCC(C)C)c1C
InChIInChI=1S/C14H19ClO4S/c1-9(2)5-6-19-14(16)13-8-12(20(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3
InChIKeyVNLBEXCEAZIOMY-UHFFFAOYSA-N
XLogP3.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
4-methylpentyl 2,3-dichloro-5-chlorosulfonylbenzoate
CID 65373540
2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 65382072
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The IUPAC name of 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate (CID 65398507) is 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate is Cc1cc(S(=O)(=O)Cl)cc(C(=O)OCCC(C)C)c1C.
What is the InChIKey of 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The InChIKey is VNLBEXCEAZIOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-9(2)5-6-19-14(16)13-8-12(20(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate has a molecular weight of 318.82 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 65398507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).