2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid

C7H12F2O4S — CID 107746610

IUPAC2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid
SMILESCC(C)C(C)S(=O)(=O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4S/c1-4(2)5(3)14(12,13)7(8,9)6(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyIJOOYTDMPCSTKV-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.12
Rot. Bonds4

About 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid

2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid (PubChem CID 107746610) has the molecular formula C7H12F2O4S and a molecular weight of 230.23 g/mol. Its IUPAC name is 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid
PubChem CID107746610
Molecular FormulaC7H12F2O4S
Molecular Weight230.23 g/mol
Exact Mass230.04
IUPAC Name2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid
SMILESCC(C)C(C)S(=O)(=O)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O4S/c1-4(2)5(3)14(12,13)7(8,9)6(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyIJOOYTDMPCSTKV-UHFFFAOYSA-N
XLogP1.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
CID 58903308
potassium;2,2-difluoro-2-fluorosulfonylacetic acid;hydride
CID 174884700
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
2-methyl-2-propan-2-ylsulfonylpropanoic acid
CID 59704002
1-(trifluoromethylsulfonyl)ethanol
CID 126732557
2-fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
(2R,3R)-2-(difluoroamino)-2-fluoro-3-hydroxybutanoic acid
CID 87508782
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
CID 22140680
CID 22140680
methane;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 157404640

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid (CID 107746610) is 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid is CC(C)C(C)S(=O)(=O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid?
The InChIKey is IJOOYTDMPCSTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O4S/c1-4(2)5(3)14(12,13)7(8,9)6(10)11/h4-5H,1-3H3,(H,10,11).
What are the key properties of 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid?
2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid has a molecular weight of 230.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(3-methylbutan-2-ylsulfonyl)acetic acid is sourced from PubChem (CID 107746610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).