ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate

C12H14F2O4S — CID 10779974

IUPACethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14F2O4S/c1-2-18-11(15)12(13,14)8-9-19(16,17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyHBWOULPMYYITAQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.05
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate

ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate (PubChem CID 10779974) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate
PubChem CID10779974
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Nameethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14F2O4S/c1-2-18-11(15)12(13,14)8-9-19(16,17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyHBWOULPMYYITAQ-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Ethyl 3-phenylthiopropionate
CID 320403
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
4-Benzenesulfonyl-butyric acid
CID 6499590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate (CID 10779974) is ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate?
The InChIKey is HBWOULPMYYITAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-2-18-11(15)12(13,14)8-9-19(16,17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate?
ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate has a molecular weight of 292.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-2,2-difluorobutanoate is sourced from PubChem (CID 10779974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).