(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate

C14H11F3O4S — CID 30327256

IUPAC(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H11F3O4S/c1-8-3-5-10(11(7-8)20-2)21-22(18,19)12-6-4-9(15)13(16)14(12)17/h3-7H,1-2H3
InChIKeyNGZVZMTWEGPXRR-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.19
Rot. Bonds4

About (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate

(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate (PubChem CID 30327256) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
PubChem CID30327256
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H11F3O4S/c1-8-3-5-10(11(7-8)20-2)21-22(18,19)12-6-4-9(15)13(16)14(12)17/h3-7H,1-2H3
InChIKeyNGZVZMTWEGPXRR-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
2,3,4-trifluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
CID 12016875
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
N'-(2-methoxy-5-methylphenyl)-N-(2,3,4-trifluorophenyl)oxamide
CID 108515639
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128
(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39618426
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
(3-fluorophenyl) 2,3,4-trifluorobenzenesulfonate
CID 134017316

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate?
The IUPAC name of (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate (CID 30327256) is (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate is COc1cc(C)ccc1OS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate?
The InChIKey is NGZVZMTWEGPXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c1-8-3-5-10(11(7-8)20-2)21-22(18,19)12-6-4-9(15)13(16)14(12)17/h3-7H,1-2H3.
What are the key properties of (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate?
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate is sourced from PubChem (CID 30327256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).