2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid

C11H15F3O4S — CID 175185766

IUPAC2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
SMILESCCC1CC1(C(=O)O)S(=O)(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O4S/c1-2-7-5-10(7,8(15)16)19(17,18)6-9(3-4-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,16)
InChIKeyYXJJXWKPBWQSMO-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.00
Rot. Bonds5

About 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid

2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid (PubChem CID 175185766) has the molecular formula C11H15F3O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
PubChem CID175185766
Molecular FormulaC11H15F3O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid
SMILESCCC1CC1(C(=O)O)S(=O)(=O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O4S/c1-2-7-5-10(7,8(15)16)19(17,18)6-9(3-4-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,16)
InChIKeyYXJJXWKPBWQSMO-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid (CID 175185766) is 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid is CCC1CC1(C(=O)O)S(=O)(=O)CC1(C(F)(F)F)CC1.
What is the InChIKey of 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid?
The InChIKey is YXJJXWKPBWQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4S/c1-2-7-5-10(7,8(15)16)19(17,18)6-9(3-4-9)11(12,13)14/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid?
2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175185766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).