3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

C15H14O6S — CID 59649435

IUPAC3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCOc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C15H14O6S/c1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyKYTCTJHDRBJDLI-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.59
Rot. Bonds5

About 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid

3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (PubChem CID 59649435) has the molecular formula C15H14O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
PubChem CID59649435
Molecular FormulaC15H14O6S
Molecular Weight322.34 g/mol
Exact Mass322.05
IUPAC Name3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
SMILESCOc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C15H14O6S/c1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyKYTCTJHDRBJDLI-UHFFFAOYSA-N
XLogP2.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 23093006
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
1-bromo-3-methoxy-5-(4-methylsulfonylphenoxy)benzene
CID 66682317
5-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 63850017
CID 173009795
CID 173009795
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
[3-methyl-5-(4-methylsulfonylphenoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 123536465
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 159950539
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid (CID 59649435) is 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is COc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
The InChIKey is KYTCTJHDRBJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S/c1-20-12-7-10(15(16)17)8-13(9-12)21-11-3-5-14(6-4-11)22(2,18)19/h3-9H,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid?
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid has a molecular weight of 322.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 59649435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).