methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate

C13H17ClO4S — CID 18937016

IUPACmethyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
SMILESCCCCc1cc(Cl)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C13H17ClO4S/c1-4-5-6-9-7-11(14)10(13(15)18-2)8-12(9)19(3,16)17/h7-8H,4-6H2,1-3H3
InChIKeyFSGGMBBTEQCHJA-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate

methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate (PubChem CID 18937016) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
PubChem CID18937016
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Namemethyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
SMILESCCCCc1cc(Cl)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C13H17ClO4S/c1-4-5-6-9-7-11(14)10(13(15)18-2)8-12(9)19(3,16)17/h7-8H,4-6H2,1-3H3
InChIKeyFSGGMBBTEQCHJA-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate (CID 18937016) is methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate is CCCCc1cc(Cl)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate?
The InChIKey is FSGGMBBTEQCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-4-5-6-9-7-11(14)10(13(15)18-2)8-12(9)19(3,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate?
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate has a molecular weight of 304.80 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 18937016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).