propan-2-yl 2-fluoro-4-methylbenzenesulfonate

C10H13FO3S — CID 174600563

IUPACpropan-2-yl 2-fluoro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(F)c1
InChIInChI=1S/C10H13FO3S/c1-7(2)14-15(12,13)10-5-4-8(3)6-9(10)11/h4-7H,1-3H3
InChIKeyPGGIPSMUVGFNJR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.25
Rot. Bonds3

About propan-2-yl 2-fluoro-4-methylbenzenesulfonate

propan-2-yl 2-fluoro-4-methylbenzenesulfonate (PubChem CID 174600563) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is propan-2-yl 2-fluoro-4-methylbenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-fluoro-4-methylbenzenesulfonate
PubChem CID174600563
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Namepropan-2-yl 2-fluoro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)c(F)c1
InChIInChI=1S/C10H13FO3S/c1-7(2)14-15(12,13)10-5-4-8(3)6-9(10)11/h4-7H,1-3H3
InChIKeyPGGIPSMUVGFNJR-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.25
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-1-(2-fluorophenyl)sulfonyl-4-methylbenzene
CID 162721199
2-fluoro-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 118740633
propan-2-yl 4-methyl-2,3-di(propan-2-yl)benzenesulfonate
CID 174587587
N-ethyl-2-fluoro-4-methylbenzenesulfonamide
CID 130158865
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
N-(1-cyanoethyl)-N-ethyl-2-fluoro-4-methylbenzenesulfonamide
CID 167780707
N-(2-aminoethyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 86814122
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(2,4-difluorophenyl)sulfonylpropanoic acid
CID 43345424
2,4-difluorobenzenesulfonyl fluoride
CID 10867234
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
(2-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39617899

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-fluoro-4-methylbenzenesulfonate?
The IUPAC name of propan-2-yl 2-fluoro-4-methylbenzenesulfonate (CID 174600563) is propan-2-yl 2-fluoro-4-methylbenzenesulfonate.
What is the SMILES notation for propan-2-yl 2-fluoro-4-methylbenzenesulfonate?
The canonical SMILES for propan-2-yl 2-fluoro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C)c(F)c1.
What is the InChIKey of propan-2-yl 2-fluoro-4-methylbenzenesulfonate?
The InChIKey is PGGIPSMUVGFNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3S/c1-7(2)14-15(12,13)10-5-4-8(3)6-9(10)11/h4-7H,1-3H3.
What are the key properties of propan-2-yl 2-fluoro-4-methylbenzenesulfonate?
propan-2-yl 2-fluoro-4-methylbenzenesulfonate has a molecular weight of 232.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-fluoro-4-methylbenzenesulfonate is sourced from PubChem (CID 174600563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).