2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid

C13H13F5O3S — CID 125496892

IUPAC2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
SMILESCCC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H13F5O3S/c1-3-6-22(21)10-7(2)8(11(19)20)4-5-9(10)12(14,15)13(16,17)18/h4-5H,3,6H2,1-2H3,(H,19,20)/t22-/m0/s1
InChIKeyNDNOCZRFNDWLHG-QFIPXVFZSA-N
MW344.30 g/mol
LogP3.86
Rot. Bonds5

About 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid

2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid (PubChem CID 125496892) has the molecular formula C13H13F5O3S and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
PubChem CID125496892
Molecular FormulaC13H13F5O3S
Molecular Weight344.30 g/mol
Exact Mass344.05
IUPAC Name2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
SMILESCCC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C
InChIInChI=1S/C13H13F5O3S/c1-3-6-22(21)10-7(2)8(11(19)20)4-5-9(10)12(14,15)13(16,17)18/h4-5H,3,6H2,1-2H3,(H,19,20)/t22-/m0/s1
InChIKeyNDNOCZRFNDWLHG-QFIPXVFZSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404
4-[chloro(difluoro)methyl]-3-[(S)-ethylsulfinyl]-2-methylbenzoic acid
CID 125497078
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
3-butylsulfanyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497085
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid?
The IUPAC name of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid (CID 125496892) is 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid?
The canonical SMILES for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid is CCC[S@](=O)c1c(C(F)(F)C(F)(F)F)ccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid?
The InChIKey is NDNOCZRFNDWLHG-QFIPXVFZSA-N. The full InChI is InChI=1S/C13H13F5O3S/c1-3-6-22(21)10-7(2)8(11(19)20)4-5-9(10)12(14,15)13(16,17)18/h4-5H,3,6H2,1-2H3,(H,19,20)/t22-/m0/s1.
What are the key properties of 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid?
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid has a molecular weight of 344.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid is sourced from PubChem (CID 125496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).