methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate

C22H28O4S — CID 71378342

IUPACmethyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate
SMILESCCCCCCc1cc(C)c(C)cc1S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H28O4S/c1-5-6-7-8-9-19-14-16(2)17(3)15-21(19)27(24,25)20-12-10-18(11-13-20)22(23)26-4/h10-15H,5-9H2,1-4H3
InChIKeyWCSVDGRTCIQPJU-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.05
Rot. Bonds8

About methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate

methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate (PubChem CID 71378342) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate
PubChem CID71378342
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Namemethyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate
SMILESCCCCCCc1cc(C)c(C)cc1S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H28O4S/c1-5-6-7-8-9-19-14-16(2)17(3)15-21(19)27(24,25)20-12-10-18(11-13-20)22(23)26-4/h10-15H,5-9H2,1-4H3
InChIKeyWCSVDGRTCIQPJU-UHFFFAOYSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.05
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 4-methyl-3-pentylbenzoate
CID 142303739
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 4-nonanoylbenzoate
CID 70923237
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate?
The IUPAC name of methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate (CID 71378342) is methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate is CCCCCCc1cc(C)c(C)cc1S(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate?
The InChIKey is WCSVDGRTCIQPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-5-6-7-8-9-19-14-16(2)17(3)15-21(19)27(24,25)20-12-10-18(11-13-20)22(23)26-4/h10-15H,5-9H2,1-4H3.
What are the key properties of methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate?
methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate has a molecular weight of 388.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate is sourced from PubChem (CID 71378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).