methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate

C16H24O4S — CID 18937189

IUPACmethyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
SMILESCCCCCc1cc(CC)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C16H24O4S/c1-5-7-8-9-13-10-12(6-2)14(16(17)20-3)11-15(13)21(4,18)19/h10-11H,5-9H2,1-4H3
InChIKeyKIDUBTUTBOMJQP-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate

methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate (PubChem CID 18937189) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
PubChem CID18937189
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Namemethyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
SMILESCCCCCc1cc(CC)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C16H24O4S/c1-5-7-8-9-13-10-12(6-2)14(16(17)20-3)11-15(13)21(4,18)19/h10-11H,5-9H2,1-4H3
InChIKeyKIDUBTUTBOMJQP-UHFFFAOYSA-N
XLogP3.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
CID 18937281
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
methyl 2-ethyl-4-(2-methylcyclopentyl)-5-methylsulfonylbenzoate
CID 18937243
methyl 2-amino-3,5-dipentylbenzoate
CID 121271591
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate?
The IUPAC name of methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate (CID 18937189) is methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate.
What is the SMILES notation for methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate?
The canonical SMILES for methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate is CCCCCc1cc(CC)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate?
The InChIKey is KIDUBTUTBOMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-5-7-8-9-13-10-12(6-2)14(16(17)20-3)11-15(13)21(4,18)19/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate?
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate has a molecular weight of 312.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate is sourced from PubChem (CID 18937189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).