(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate

C19H15FO3S — CID 3728544

IUPAC(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C19H15FO3S/c1-14-7-10-17(11-8-14)24(21,22)23-16-9-12-18(19(20)13-16)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyGWKGEKPMXQTLKF-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.57
Rot. Bonds4

About (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate

(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate (PubChem CID 3728544) has the molecular formula C19H15FO3S and a molecular weight of 342.39 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
PubChem CID3728544
Molecular FormulaC19H15FO3S
Molecular Weight342.39 g/mol
Exact Mass342.07
IUPAC Name(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C19H15FO3S/c1-14-7-10-17(11-8-14)24(21,22)23-16-9-12-18(19(20)13-16)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyGWKGEKPMXQTLKF-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.57
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-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
CID 87311664
2-(4-methylphenyl)sulfonyl-4-phenyl-1-[4-(4-phenylphenyl)phenyl]benzene
CID 102599504
2-(4-methylphenyl)sulfonyl-1,4-diphenylbenzene
CID 102599502
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
(2R)-2-(3-fluoro-4-phenylphenoxy)propanoate
CID 7072246

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate (CID 3728544) is (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate?
The InChIKey is GWKGEKPMXQTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO3S/c1-14-7-10-17(11-8-14)24(21,22)23-16-9-12-18(19(20)13-16)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate?
(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate has a molecular weight of 342.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3728544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).