5-benzylsulfonyl-2-methoxybenzoic acid

C15H14O5S — CID 23202792

IUPAC5-benzylsulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-20-14-8-7-12(9-13(14)15(16)17)21(18,19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
InChIKeyYRRUMGYUCITXMC-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.37
Rot. Bonds5

About 5-benzylsulfonyl-2-methoxybenzoic acid

5-benzylsulfonyl-2-methoxybenzoic acid (PubChem CID 23202792) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-benzylsulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-benzylsulfonyl-2-methoxybenzoic acid
PubChem CID23202792
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name5-benzylsulfonyl-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H14O5S/c1-20-14-8-7-12(9-13(14)15(16)17)21(18,19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
InChIKeyYRRUMGYUCITXMC-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653
2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-benzylsulfonyl-2-methoxybenzoic acid (CID 23202792) is 5-benzylsulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-benzylsulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-benzylsulfonyl-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-benzylsulfonyl-2-methoxybenzoic acid?
The InChIKey is YRRUMGYUCITXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-20-14-8-7-12(9-13(14)15(16)17)21(18,19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 5-benzylsulfonyl-2-methoxybenzoic acid?
5-benzylsulfonyl-2-methoxybenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 23202792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).