methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid

C17H18O7S — CID 91259632

IUPACmethyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
SMILESCOC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C9H10O2.C8H8O5S/c1-7-3-5-8(6-4-7)9(10)11-2;1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h3-6H,1-2H3;2-4H,1H3,(H,9,10)(H,11,12,13)
InChIKeyKIJNQORUAYPTPA-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.72
Rot. Bonds3

About methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid

methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid (PubChem CID 91259632) has the molecular formula C17H18O7S and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid.

Molecular Properties

Compound Namemethyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
PubChem CID91259632
Molecular FormulaC17H18O7S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Namemethyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
SMILESCOC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C9H10O2.C8H8O5S/c1-7-3-5-8(6-4-7)9(10)11-2;1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h3-6H,1-2H3;2-4H,1H3,(H,9,10)(H,11,12,13)
InChIKeyKIJNQORUAYPTPA-UHFFFAOYSA-N
XLogP2.72
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
methyl 3-[(1-hydroxy-2-methylpropan-2-yl)-methylsulfamoyl]-4-methylbenzoate
CID 115902782
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid?
The IUPAC name of methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid (CID 91259632) is methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid.
What is the SMILES notation for methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid?
The canonical SMILES for methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid is COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid?
The InChIKey is KIJNQORUAYPTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H8O5S/c1-7-3-5-8(6-4-7)9(10)11-2;1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h3-6H,1-2H3;2-4H,1H3,(H,9,10)(H,11,12,13).
What are the key properties of methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid?
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid has a molecular weight of 366.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid is sourced from PubChem (CID 91259632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).