propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate

C11H14F2O3S — CID 22910434

IUPACpropan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate
SMILESCCc1c(F)ccc(F)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H14F2O3S/c1-4-8-9(12)5-6-10(13)11(8)17(14,15)16-7(2)3/h5-7H,4H2,1-3H3
InChIKeyBZECMLKTFKMSSS-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.64
Rot. Bonds4

About propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate

propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate (PubChem CID 22910434) has the molecular formula C11H14F2O3S and a molecular weight of 264.29 g/mol. Its IUPAC name is propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate
PubChem CID22910434
Molecular FormulaC11H14F2O3S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Namepropan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate
SMILESCCc1c(F)ccc(F)c1S(=O)(=O)OC(C)C
InChIInChI=1S/C11H14F2O3S/c1-4-8-9(12)5-6-10(13)11(8)17(14,15)16-7(2)3/h5-7H,4H2,1-3H3
InChIKeyBZECMLKTFKMSSS-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.64
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-ethyl-3,6-difluorobenzenesulfonic acid
CID 22910471
propan-2-yl 2-fluoro-4-methylbenzenesulfonate
CID 174600563
propan-2-yl 3-ethylbenzenesulfonate
CID 22436829
1-ethyl-2-fluoronaphthalene
CID 19065482
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
2-ethyl-1-fluoro-3-methoxy-4-methylbenzene
CID 167211953
2-bromo-1-(bromomethyl)-3-ethyl-4-fluorobenzene
CID 130140582
1-(2-ethyl-3,4-difluorophenyl)ethanamine
CID 55271184
2-ethyl-1,3-difluoro-4-iodobenzene
CID 149278031
[ethyl(propan-2-yloxy)phosphoryl]methyl 2-fluoro-6-methylsulfanylbenzenesulfonate
CID 21468559
4-butan-2-ylsulfonyl-1-fluoro-2-methoxybenzene
CID 154972460
3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053770

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate?
The IUPAC name of propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate (CID 22910434) is propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate.
What is the SMILES notation for propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate?
The canonical SMILES for propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate is CCc1c(F)ccc(F)c1S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate?
The InChIKey is BZECMLKTFKMSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S/c1-4-8-9(12)5-6-10(13)11(8)17(14,15)16-7(2)3/h5-7H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate?
propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate has a molecular weight of 264.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethyl-3,6-difluorobenzenesulfonate is sourced from PubChem (CID 22910434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).