3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid

C11H11F3O5S — CID 68924218

IUPAC3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
SMILESC[C@H](Oc1c(C(=O)O)cccc1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-7(10(15)16)4-3-5-8(9)20(2,17)18/h3-6H,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyAAWFHDBBSSNELO-LURJTMIESA-N
MW312.27 g/mol
LogP2.12
Rot. Bonds4

About 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid

3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid (PubChem CID 68924218) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
PubChem CID68924218
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
SMILESC[C@H](Oc1c(C(=O)O)cccc1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-7(10(15)16)4-3-5-8(9)20(2,17)18/h3-6H,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyAAWFHDBBSSNELO-LURJTMIESA-N
XLogP2.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Hexadecoxy-5-sulfobenzoic acid
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CID 170840
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Methyl 5-(chlorosulfonyl)-2-ethoxybenzoate
CID 18785123
2-Isopropoxy-5-methylsulfonylbenzoic acid
CID 21100237
10,10-Dioxophenoxathiine-4-carboxylic acid
CID 227335
5-(Ethylsulfonyl)-2-methoxybenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid (CID 68924218) is 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid is C[C@H](Oc1c(C(=O)O)cccc1S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
The InChIKey is AAWFHDBBSSNELO-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-7(10(15)16)4-3-5-8(9)20(2,17)18/h3-6H,1-2H3,(H,15,16)/t6-/m0/s1.
What are the key properties of 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid?
3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid has a molecular weight of 312.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 68924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).