methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate

C15H21FO4S — CID 18937159

IUPACmethyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
SMILESCCCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C15H21FO4S/c1-4-5-6-7-8-11-9-13(16)12(15(17)20-2)10-14(11)21(3,18)19/h9-10H,4-8H2,1-3H3
InChIKeyNEDJFASZJDWOKM-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.14
Rot. Bonds7

About methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate

methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate (PubChem CID 18937159) has the molecular formula C15H21FO4S and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
PubChem CID18937159
Molecular FormulaC15H21FO4S
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
SMILESCCCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C15H21FO4S/c1-4-5-6-7-8-11-9-13(16)12(15(17)20-2)10-14(11)21(3,18)19/h9-10H,4-8H2,1-3H3
InChIKeyNEDJFASZJDWOKM-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.14
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-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 4-butyl-5-methylsulfonyl-2-nitrobenzoate
CID 18937370
methyl 4-hexyl-3-methylsulfonyl-2-propylbenzoate
CID 18937093
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate (CID 18937159) is methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate is CCCCCCc1cc(F)c(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate?
The InChIKey is NEDJFASZJDWOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4S/c1-4-5-6-7-8-11-9-13(16)12(15(17)20-2)10-14(11)21(3,18)19/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate?
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate has a molecular weight of 316.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 18937159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).