3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid

C14H14F2O4S — CID 107777149

IUPAC3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
SMILESCOC(=O)CC1(CSc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H14F2O4S/c1-20-11(17)6-14(2-3-14)7-21-12-9(15)4-8(13(18)19)5-10(12)16/h4-5H,2-3,6-7H2,1H3,(H,18,19)
InChIKeySOQUCTUUWOPDLJ-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.10
Rot. Bonds6

About 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid

3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid (PubChem CID 107777149) has the molecular formula C14H14F2O4S and a molecular weight of 316.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
PubChem CID107777149
Molecular FormulaC14H14F2O4S
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Name3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
SMILESCOC(=O)CC1(CSc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H14F2O4S/c1-20-11(17)6-14(2-3-14)7-21-12-9(15)4-8(13(18)19)5-10(12)16/h4-5H,2-3,6-7H2,1H3,(H,18,19)
InChIKeySOQUCTUUWOPDLJ-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
methyl 2-[1-[(3,5-difluoro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000327
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777172
methyl 2-[1-[(2-acetyl-4-fluoro-5-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777467
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000326
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
methyl 2-[1-[(3-fluoro-2-formylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114066181
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid (CID 107777149) is 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid is COC(=O)CC1(CSc2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid?
The InChIKey is SOQUCTUUWOPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4S/c1-20-11(17)6-14(2-3-14)7-21-12-9(15)4-8(13(18)19)5-10(12)16/h4-5H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid?
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid has a molecular weight of 316.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 107777149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).