2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid

C17H18O7S — CID 150202729

IUPAC2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid
SMILESCOc1c(C)c(C)c(S(=O)(=O)O)c(C(=O)c2ccccc2O)c1OC
InChIInChI=1S/C17H18O7S/c1-9-10(2)17(25(20,21)22)13(16(24-4)15(9)23-3)14(19)11-7-5-6-8-12(11)18/h5-8,18H,1-4H3,(H,20,21,22)
InChIKeyFPVJBKVVUORRLV-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.50
Rot. Bonds5

About 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid

2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid (PubChem CID 150202729) has the molecular formula C17H18O7S and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid
PubChem CID150202729
Molecular FormulaC17H18O7S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid
SMILESCOc1c(C)c(C)c(S(=O)(=O)O)c(C(=O)c2ccccc2O)c1OC
InChIInChI=1S/C17H18O7S/c1-9-10(2)17(25(20,21)22)13(16(24-4)15(9)23-3)14(19)11-7-5-6-8-12(11)18/h5-8,18H,1-4H3,(H,20,21,22)
InChIKeyFPVJBKVVUORRLV-UHFFFAOYSA-N
XLogP2.50
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-4-hydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 154002807
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid
CID 15277895
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
2-hydroxy-6-(3-hydroxy-4-methoxy-2-sulfobenzoyl)-3-methoxybenzenesulfonic acid
CID 21477999

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid?
The IUPAC name of 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid (CID 150202729) is 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid is COc1c(C)c(C)c(S(=O)(=O)O)c(C(=O)c2ccccc2O)c1OC.
What is the InChIKey of 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid?
The InChIKey is FPVJBKVVUORRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7S/c1-9-10(2)17(25(20,21)22)13(16(24-4)15(9)23-3)14(19)11-7-5-6-8-12(11)18/h5-8,18H,1-4H3,(H,20,21,22).
What are the key properties of 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid?
2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid has a molecular weight of 366.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybenzoyl)-3,4-dimethoxy-5,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 150202729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).