methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate

C18H28O4S — CID 18937093

IUPACmethyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC)c(CCC)c1S(C)(=O)=O
InChIInChI=1S/C18H28O4S/c1-5-7-8-9-11-14-12-13-16(18(19)22-3)15(10-6-2)17(14)23(4,20)21/h12-13H,5-11H2,1-4H3
InChIKeyODJQKJIDZZCCAO-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.95
Rot. Bonds9

About methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate

methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate (PubChem CID 18937093) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate.

Molecular Properties

Compound Namemethyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
PubChem CID18937093
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namemethyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC)c(CCC)c1S(C)(=O)=O
InChIInChI=1S/C18H28O4S/c1-5-7-8-9-11-14-12-13-16(18(19)22-3)15(10-6-2)17(14)23(4,20)21/h12-13H,5-11H2,1-4H3
InChIKeyODJQKJIDZZCCAO-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.95
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-bromo-3-methylsulfonyl-4-propylbenzoate
CID 18937222
methyl 4-butyl-3-methylsulfonyl-2-nitrobenzoate
CID 18937176
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
methyl 2-chloro-4-octylbenzoate
CID 135308122

Frequently Asked Questions

What is the IUPAC name of methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate?
The IUPAC name of methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate (CID 18937093) is methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate.
What is the SMILES notation for methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate?
The canonical SMILES for methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate is CCCCCCc1ccc(C(=O)OC)c(CCC)c1S(C)(=O)=O.
What is the InChIKey of methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate?
The InChIKey is ODJQKJIDZZCCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-5-7-8-9-11-14-12-13-16(18(19)22-3)15(10-6-2)17(14)23(4,20)21/h12-13H,5-11H2,1-4H3.
What are the key properties of methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate?
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate has a molecular weight of 340.49 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate is sourced from PubChem (CID 18937093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).