2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C14H15F5O3S — CID 125496632

IUPAC2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@](=O)CC(C)C
InChIInChI=1S/C14H15F5O3S/c1-7(2)6-23(22)11-8(3)9(12(20)21)4-5-10(11)13(15,16)14(17,18)19/h4-5,7H,6H2,1-3H3,(H,20,21)/t23-/m1/s1
InChIKeyCVCGLTJFWDFLEE-HSZRJFAPSA-N
MW358.33 g/mol
LogP4.11
Rot. Bonds5

About 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 125496632) has the molecular formula C14H15F5O3S and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID125496632
Molecular FormulaC14H15F5O3S
Molecular Weight358.33 g/mol
Exact Mass358.07
IUPAC Name2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@](=O)CC(C)C
InChIInChI=1S/C14H15F5O3S/c1-7(2)6-23(22)11-8(3)9(12(20)21)4-5-10(11)13(15,16)14(17,18)19/h4-5,7H,6H2,1-3H3,(H,20,21)/t23-/m1/s1
InChIKeyCVCGLTJFWDFLEE-HSZRJFAPSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid with MolForge

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Related Compounds

3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
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
3-[(R)-butylsulfinyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125496904
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496944
2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
2-methyl-3-methylsulfanyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661432
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
3-[(2R)-butan-2-yl]sulfonyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 125497269
2,3-dimethylterephthalic acid
CID 158313107
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 125496632) is 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is Cc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@](=O)CC(C)C.
What is the InChIKey of 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is CVCGLTJFWDFLEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C14H15F5O3S/c1-7(2)6-23(22)11-8(3)9(12(20)21)4-5-10(11)13(15,16)14(17,18)19/h4-5,7H,6H2,1-3H3,(H,20,21)/t23-/m1/s1.
What are the key properties of 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 358.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 125496632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).