2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid

C11H13FO3S — CID 106700633

IUPAC2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
SMILESCC(C)S(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3S/c1-7(2)16(15)6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyLDUQDQWVWRKRPF-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.18
Rot. Bonds4

About 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid

2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid (PubChem CID 106700633) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
PubChem CID106700633
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
SMILESCC(C)S(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO3S/c1-7(2)16(15)6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyLDUQDQWVWRKRPF-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

P-Toluic Acid
CID 7470
2-Methylsulfonyl-4-trifluoromethylbenzoic acid
CID 18466533
4-(Ethylthio)benzoic acid
CID 83231
3-Fluoro-p-toluic acid
CID 67687
2-(Ethanesulfinyl)benzoic acid
CID 2997876
4-(Methanesulfonylmethyl)benzoic acid
CID 506069
2-Fluoroterephthalic acid
CID 77511
p-(Methylsulphonyl)benzoic acid
CID 77670
3-Methanesulfonylbenzoic acid
CID 220380
2-(Methylsulphinyl)benzoic acid
CID 320058
4-(Mercaptomethyl)benzoic acid
CID 585039
2-(Isopropylthio)benzoic acid
CID 4777955

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid (CID 106700633) is 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid is CC(C)S(=O)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid?
The InChIKey is LDUQDQWVWRKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-7(2)16(15)6-8-3-4-9(11(13)14)10(12)5-8/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid?
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 106700633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).