4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate

C12H16FO3S- — CID 58734562

IUPAC4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate
SMILESCc1cc(C(C)(C)C)c(F)c(C)c1S(=O)(=O)[O-]
InChIInChI=1S/C12H17FO3S/c1-7-6-9(12(3,4)5)10(13)8(2)11(7)17(14,15)16/h6H,1-5H3,(H,14,15,16)/p-1
InChIKeyNUDCTYQPMQCAKC-UHFFFAOYSA-M
MW259.32 g/mol
LogP2.64
Rot. Bonds1

About 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate

4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate (PubChem CID 58734562) has the molecular formula C12H16FO3S- and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate
PubChem CID58734562
Molecular FormulaC12H16FO3S-
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC Name4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate
SMILESCc1cc(C(C)(C)C)c(F)c(C)c1S(=O)(=O)[O-]
InChIInChI=1S/C12H17FO3S/c1-7-6-9(12(3,4)5)10(13)8(2)11(7)17(14,15)16/h6H,1-5H3,(H,14,15,16)/p-1
InChIKeyNUDCTYQPMQCAKC-UHFFFAOYSA-M
XLogP2.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
2,6-ditert-butyl-4-(3,5-dimethylphenyl)pyrylium;2,4,6-trimethylbenzenesulfonate
CID 10391142
sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
CID 175140933
2,6-dimethylbenzenesulfonate
CID 3015432
6-tert-butyl-3-(chloromethylsulfonyl)-2,4-dimethylphenol
CID 87865899
potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
1-tert-butyl-5-chloro-2-fluoro-3-methylbenzene
CID 142362659
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
4-acetyloxy-2,6-ditert-butylbenzenesulfonate
CID 177105500
6-(4-tert-butyl-2-fluoro-3,6-dimethylphenyl)-2-methyl-3-(methylsulfonimidoyl)-1H-pyridin-4-one
CID 169250235
potassium 2,4-diethyl-3,6-dimethylbenzenesulfonate
CID 20826281

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate?
The IUPAC name of 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate (CID 58734562) is 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate.
What is the SMILES notation for 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate?
The canonical SMILES for 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate is Cc1cc(C(C)(C)C)c(F)c(C)c1S(=O)(=O)[O-].
What is the InChIKey of 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate?
The InChIKey is NUDCTYQPMQCAKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17FO3S/c1-7-6-9(12(3,4)5)10(13)8(2)11(7)17(14,15)16/h6H,1-5H3,(H,14,15,16)/p-1.
What are the key properties of 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate?
4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate has a molecular weight of 259.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 58734562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).