4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid

C10H11FO5S — CID 18925714

IUPAC4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(OCF)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H11FO5S/c1-6-3-8(16-5-11)9(17(2,14)15)4-7(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyKVAZNRAUYHVCHZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.40
Rot. Bonds4

About 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid

4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid (PubChem CID 18925714) has the molecular formula C10H11FO5S and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
PubChem CID18925714
Molecular FormulaC10H11FO5S
Molecular Weight262.26 g/mol
Exact Mass262.03
IUPAC Name4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid
SMILESCc1cc(OCF)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C10H11FO5S/c1-6-3-8(16-5-11)9(17(2,14)15)4-7(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyKVAZNRAUYHVCHZ-UHFFFAOYSA-N
XLogP1.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid (CID 18925714) is 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid is Cc1cc(OCF)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
The InChIKey is KVAZNRAUYHVCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO5S/c1-6-3-8(16-5-11)9(17(2,14)15)4-7(6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid?
4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethoxy)-2-methyl-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 18925714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).