2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid

C24H21F3O10S — CID 160878825

IUPAC2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid
SMILESCOc1ccccc1C(=O)O.CS(=O)(=O)c1ccccc1C(=O)O.O=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3.C8H8O4S.C8H8O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-11-7-5-3-2-4-6(7)8(9)10/h1-4H,(H,12,13);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10)
InChIKeySMTLBUPWPHXCHI-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.47
Rot. Bonds6

About 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid

2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid (PubChem CID 160878825) has the molecular formula C24H21F3O10S and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid
PubChem CID160878825
Molecular FormulaC24H21F3O10S
Molecular Weight558.48 g/mol
Exact Mass558.08
IUPAC Name2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid
SMILESCOc1ccccc1C(=O)O.CS(=O)(=O)c1ccccc1C(=O)O.O=C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3.C8H8O4S.C8H8O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-11-7-5-3-2-4-6(7)8(9)10/h1-4H,(H,12,13);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10)
InChIKeySMTLBUPWPHXCHI-UHFFFAOYSA-N
XLogP4.47
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid (CID 160878825) is 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid is COc1ccccc1C(=O)O.CS(=O)(=O)c1ccccc1C(=O)O.O=C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid?
The InChIKey is SMTLBUPWPHXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3.C8H8O4S.C8H8O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13;1-13(11,12)7-5-3-2-4-6(7)8(9)10;1-11-7-5-3-2-4-6(7)8(9)10/h1-4H,(H,12,13);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10).
What are the key properties of 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid?
2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid has a molecular weight of 558.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 160878825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).