3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C15H17F5O3S — CID 125496944

IUPAC3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H17F5O3S/c1-5-8-9(12(21)22)6-7-10(14(16,17)15(18,19)20)11(8)24(23)13(2,3)4/h6-7H,5H2,1-4H3,(H,21,22)/t24-/m1/s1
InChIKeyPLQOGABCTPNRSK-XMMPIXPASA-N
MW372.36 g/mol
LogP4.51
Rot. Bonds4

About 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 125496944) has the molecular formula C15H17F5O3S and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID125496944
Molecular FormulaC15H17F5O3S
Molecular Weight372.36 g/mol
Exact Mass372.08
IUPAC Name3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESCCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](=O)C(C)(C)C
InChIInChI=1S/C15H17F5O3S/c1-5-8-9(12(21)22)6-7-10(14(16,17)15(18,19)20)11(8)24(23)13(2,3)4/h6-7H,5H2,1-4H3,(H,21,22)/t24-/m1/s1
InChIKeyPLQOGABCTPNRSK-XMMPIXPASA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.51
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

2-ethyl-3-[(R)-methylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497091
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propan-2-ylsulfinyl]benzoic acid
CID 125497008
3-[(R)-[(2S)-butan-2-yl]sulfinyl]-2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid
CID 125496669
4-[dichloro(fluoro)methyl]-2-ethyl-3-[(R)-methylsulfinyl]benzoic acid
CID 125496718
2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(R)-propylsulfinyl]benzoic acid
CID 125496837
3-[(S)-ethylsulfinyl]-2-methyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496893
4-[chloro(difluoro)methyl]-2-ethyl-3-[(S)-propylsulfinyl]benzoic acid
CID 125497283
2-ethyl-3-(2-methylpropylsulfonyl)-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125497241
2-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3-[(S)-propylsulfinyl]benzoic acid
CID 125496892
2-methyl-3-[(R)-2-methylpropylsulfinyl]-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 125496632
3-[(R)-[(2R)-butan-2-yl]sulfinyl]-2-ethyl-4-(trichloromethyl)benzoic acid
CID 125496790
3-ethylsulfinyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylbenzoic acid
CID 138396404

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 125496944) is 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is CCc1c(C(=O)O)ccc(C(F)(F)C(F)(F)F)c1[S@@](=O)C(C)(C)C.
What is the InChIKey of 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is PLQOGABCTPNRSK-XMMPIXPASA-N. The full InChI is InChI=1S/C15H17F5O3S/c1-5-8-9(12(21)22)6-7-10(14(16,17)15(18,19)20)11(8)24(23)13(2,3)4/h6-7H,5H2,1-4H3,(H,21,22)/t24-/m1/s1.
What are the key properties of 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 372.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-tert-butylsulfinyl]-2-ethyl-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 125496944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).