1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid

C10H14F2O4S — CID 175364885

IUPAC1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid
SMILESCCC1CC1(C(=O)O)S(=O)(=O)C1CC(F)(F)C1
InChIInChI=1S/C10H14F2O4S/c1-2-6-3-10(6,8(13)14)17(15,16)7-4-9(11,12)5-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyIBIZBBZVSVUKGX-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.45
Rot. Bonds4

About 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid

1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 175364885) has the molecular formula C10H14F2O4S and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid
PubChem CID175364885
Molecular FormulaC10H14F2O4S
Molecular Weight268.28 g/mol
Exact Mass268.06
IUPAC Name1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid
SMILESCCC1CC1(C(=O)O)S(=O)(=O)C1CC(F)(F)C1
InChIInChI=1S/C10H14F2O4S/c1-2-6-3-10(6,8(13)14)17(15,16)7-4-9(11,12)5-7/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyIBIZBBZVSVUKGX-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-5,5,6,6,6-pentafluoro-2-propylsulfonylhexanoic acid
CID 57788389
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-(3,3-Difluoropropylsulfonyl)-4-methylpentanoic acid
CID 87341557
2,3-Bis[2-(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352986
2-[2,2-Bis(trifluoromethylsulfonyl)ethyl]cyclopropane-1-carboxylic acid
CID 87352988
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
2-Ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
CID 175185766
2-(4,4-Difluoro-1,1-dioxothian-3-yl)acetic acid
CID 84792114
4-(Cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84808370

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid (CID 175364885) is 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid is CCC1CC1(C(=O)O)S(=O)(=O)C1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is IBIZBBZVSVUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4S/c1-2-6-3-10(6,8(13)14)17(15,16)7-4-9(11,12)5-7/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid?
1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)sulfonyl-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 175364885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).