(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate

C16H17FO3S — CID 22921298

IUPAC(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate
SMILESCCCc1cc(S(=O)(=O)Oc2ccccc2F)ccc1C
InChIInChI=1S/C16H17FO3S/c1-3-6-13-11-14(10-9-12(13)2)21(18,19)20-16-8-5-4-7-15(16)17/h4-5,7-11H,3,6H2,1-2H3
InChIKeyXMNPXIJKHQNVHK-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.85
Rot. Bonds5

About (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate

(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate (PubChem CID 22921298) has the molecular formula C16H17FO3S and a molecular weight of 308.37 g/mol. Its IUPAC name is (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate
PubChem CID22921298
Molecular FormulaC16H17FO3S
Molecular Weight308.37 g/mol
Exact Mass308.09
IUPAC Name(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate
SMILESCCCc1cc(S(=O)(=O)Oc2ccccc2F)ccc1C
InChIInChI=1S/C16H17FO3S/c1-3-6-13-11-14(10-9-12(13)2)21(18,19)20-16-8-5-4-7-15(16)17/h4-5,7-11H,3,6H2,1-2H3
InChIKeyXMNPXIJKHQNVHK-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-1-methyl-2-propylbenzene
CID 143209762
(2-propylphenyl) benzenesulfonate
CID 19966677
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
ethyl (2-fluorophenyl) sulfate
CID 87155104
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate
CID 66575971
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
bis(2-fluorophenyl) methanedisulfonate
CID 90195170
(2-pentylphenyl) benzenesulfonate
CID 88574492
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate?
The IUPAC name of (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate (CID 22921298) is (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate.
What is the SMILES notation for (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate?
The canonical SMILES for (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate is CCCc1cc(S(=O)(=O)Oc2ccccc2F)ccc1C.
What is the InChIKey of (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate?
The InChIKey is XMNPXIJKHQNVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3S/c1-3-6-13-11-14(10-9-12(13)2)21(18,19)20-16-8-5-4-7-15(16)17/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate?
(2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate has a molecular weight of 308.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 4-methyl-3-propylbenzenesulfonate is sourced from PubChem (CID 22921298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).