[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate

C24H19FO3S — CID 170552649

IUPAC[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(F)cccc2-c2c(C)ccc3ccccc23)cc1
InChIInChI=1S/C24H19FO3S/c1-16-10-14-19(15-11-16)29(26,27)28-24-21(8-5-9-22(24)25)23-17(2)12-13-18-6-3-4-7-20(18)23/h3-15H,1-2H3
InChIKeyCPGGQPQBRMKQAT-UHFFFAOYSA-N
MW406.48 g/mol
LogP6.03
Rot. Bonds4

About [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate

[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 170552649) has the molecular formula C24H19FO3S and a molecular weight of 406.48 g/mol. Its IUPAC name is [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID170552649
Molecular FormulaC24H19FO3S
Molecular Weight406.48 g/mol
Exact Mass406.10
IUPAC Name[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(F)cccc2-c2c(C)ccc3ccccc23)cc1
InChIInChI=1S/C24H19FO3S/c1-16-10-14-19(15-11-16)29(26,27)28-24-21(8-5-9-22(24)25)23-17(2)12-13-18-6-3-4-7-20(18)23/h3-15H,1-2H3
InChIKeyCPGGQPQBRMKQAT-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

[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
2-methyl-1-(2-methylphenyl)naphthalene
CID 14204979
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
CID 137346309
1,10-bis(2-methylnaphthalen-1-yl)anthracene
CID 123816307
1-(5-chloro-2-fluorophenyl)-2-methylnaphthalene
CID 146211188
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
9-(2-fluorophenyl)-10-naphthalen-1-ylanthracene
CID 155682787
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
(1-naphthalen-1-ylnaphthalen-2-yl) methanesulfonate
CID 139754686
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
2-methyl-1-(2-phenylphenyl)naphthalene
CID 102027516

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate (CID 170552649) is [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(F)cccc2-c2c(C)ccc3ccccc23)cc1.
What is the InChIKey of [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is CPGGQPQBRMKQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FO3S/c1-16-10-14-19(15-11-16)29(26,27)28-24-21(8-5-9-22(24)25)23-17(2)12-13-18-6-3-4-7-20(18)23/h3-15H,1-2H3.
What are the key properties of [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate?
[2-fluoro-6-(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 [2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170552649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).