[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate

C24H19FO3S — CID 170552647

IUPAC[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2-c2c(C)ccc3ccccc23)cc1
InChIInChI=1S/C24H19FO3S/c1-16-7-12-20(13-8-16)29(26,27)28-23-14-11-19(25)15-22(23)24-17(2)9-10-18-5-3-4-6-21(18)24/h3-15H,1-2H3
InChIKeyQQIWIPPLTYQXQK-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.03
Rot. Bonds4

About [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate

[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 170552647) has the molecular formula C24H19FO3S and a molecular weight of 406.48 g/mol. Its IUPAC name is [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID170552647
Molecular FormulaC24H19FO3S
Molecular Weight406.48 g/mol
Exact Mass406.10
IUPAC Name[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2-c2c(C)ccc3ccccc23)cc1
InChIInChI=1S/C24H19FO3S/c1-16-7-12-20(13-8-16)29(26,27)28-23-14-11-19(25)15-22(23)24-17(2)9-10-18-5-3-4-6-21(18)24/h3-15H,1-2H3
InChIKeyQQIWIPPLTYQXQK-UHFFFAOYSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 56.03
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

[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552649
4-fluoro-2-(2-methylnaphthalen-1-yl)benzoic acid
CID 81431051
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
CID 175980704
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
CID 137346309
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate (CID 170552647) is [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2-c2c(C)ccc3ccccc23)cc1.
What is the InChIKey of [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is QQIWIPPLTYQXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO3S/c1-16-7-12-20(13-8-16)29(26,27)28-23-14-11-19(25)15-22(23)24-17(2)9-10-18-5-3-4-6-21(18)24/h3-15H,1-2H3.
What are the key properties of [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 406.48 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170552647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).