3-(2,6-dimethoxyphenyl)benzenesulfonic acid

C14H14O5S — CID 87742445

IUPAC3-(2,6-dimethoxyphenyl)benzenesulfonic acid
SMILESCOc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H14O5S/c1-18-12-7-4-8-13(19-2)14(12)10-5-3-6-11(9-10)20(15,16)17/h3-9H,1-2H3,(H,15,16,17)
InChIKeyIKUKCTZHHMROBM-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.62
Rot. Bonds4

About 3-(2,6-dimethoxyphenyl)benzenesulfonic acid

3-(2,6-dimethoxyphenyl)benzenesulfonic acid (PubChem CID 87742445) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)benzenesulfonic acid
PubChem CID87742445
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name3-(2,6-dimethoxyphenyl)benzenesulfonic acid
SMILESCOc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H14O5S/c1-18-12-7-4-8-13(19-2)14(12)10-5-3-6-11(9-10)20(15,16)17/h3-9H,1-2H3,(H,15,16,17)
InChIKeyIKUKCTZHHMROBM-UHFFFAOYSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
2-(3-iodophenyl)-1,3-dimethoxybenzene
CID 11302224
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-(3-methylsulfonylphenyl)benzoic acid
CID 139816959
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
5-(2,6-dimethoxyphenyl)-2-methylbenzoic acid
CID 116810848
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
CID 139945414
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
[3-(2,6-dimethoxyphenyl)phenyl] propanoate
CID 142465207

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)benzenesulfonic acid?
The IUPAC name of 3-(2,6-dimethoxyphenyl)benzenesulfonic acid (CID 87742445) is 3-(2,6-dimethoxyphenyl)benzenesulfonic acid.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)benzenesulfonic acid?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)benzenesulfonic acid is COc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)benzenesulfonic acid?
The InChIKey is IKUKCTZHHMROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-18-12-7-4-8-13(19-2)14(12)10-5-3-6-11(9-10)20(15,16)17/h3-9H,1-2H3,(H,15,16,17).
What are the key properties of 3-(2,6-dimethoxyphenyl)benzenesulfonic acid?
3-(2,6-dimethoxyphenyl)benzenesulfonic acid has a molecular weight of 294.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)benzenesulfonic acid is sourced from PubChem (CID 87742445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).