(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate

C14H13FO4S — CID 39617899

IUPAC(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C14H13FO4S/c1-10-7-8-11(15)14(9-10)20(16,17)19-13-6-4-3-5-12(13)18-2/h3-9H,1-2H3
InChIKeyUGDLRJWRDHJVHW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.91
Rot. Bonds4

About (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate

(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate (PubChem CID 39617899) has the molecular formula C14H13FO4S and a molecular weight of 296.32 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
PubChem CID39617899
Molecular FormulaC14H13FO4S
Molecular Weight296.32 g/mol
Exact Mass296.05
IUPAC Name(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
SMILESCOc1ccccc1OS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C14H13FO4S/c1-10-7-8-11(15)14(9-10)20(16,17)19-13-6-4-3-5-12(13)18-2/h3-9H,1-2H3
InChIKeyUGDLRJWRDHJVHW-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39618426
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(2-methoxyphenyl) 3-chloro-4-fluorobenzenesulfonate
CID 26946757
(2-methoxyphenyl) 2-chlorobenzenesulfonate
CID 26946769
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
N-[(4-fluorophenyl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8797935
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The IUPAC name of (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate (CID 39617899) is (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate.
What is the SMILES notation for (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The canonical SMILES for (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate is COc1ccccc1OS(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
The InChIKey is UGDLRJWRDHJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO4S/c1-10-7-8-11(15)14(9-10)20(16,17)19-13-6-4-3-5-12(13)18-2/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate?
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate has a molecular weight of 296.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate is sourced from PubChem (CID 39617899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).