4-tert-butylsulfanyl-3-fluorobenzoic acid

C11H13FO2S — CID 62701250

IUPAC4-tert-butylsulfanyl-3-fluorobenzoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(10(13)14)6-8(9)12/h4-6H,1-3H3,(H,13,14)
InChIKeyKELXRHLQHYEJSZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.41
Rot. Bonds2

About 4-tert-butylsulfanyl-3-fluorobenzoic acid

4-tert-butylsulfanyl-3-fluorobenzoic acid (PubChem CID 62701250) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-tert-butylsulfanyl-3-fluorobenzoic acid
PubChem CID62701250
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name4-tert-butylsulfanyl-3-fluorobenzoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(10(13)14)6-8(9)12/h4-6H,1-3H3,(H,13,14)
InChIKeyKELXRHLQHYEJSZ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
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CID 66125982
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 121364031
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-tert-butylsulfanyl-3-fluorobenzoic acid (CID 62701250) is 4-tert-butylsulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-tert-butylsulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-tert-butylsulfanyl-3-fluorobenzoic acid is CC(C)(C)Sc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-tert-butylsulfanyl-3-fluorobenzoic acid?
The InChIKey is KELXRHLQHYEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(10(13)14)6-8(9)12/h4-6H,1-3H3,(H,13,14).
What are the key properties of 4-tert-butylsulfanyl-3-fluorobenzoic acid?
4-tert-butylsulfanyl-3-fluorobenzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 62701250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).