2-methyl-6-sulfonatobenzoate

C8H6O5S-2 — CID 20760991

IUPAC2-methyl-6-sulfonatobenzoate
SMILESCc1cccc(S(=O)(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C8H8O5S/c1-5-3-2-4-6(14(11,12)13)7(5)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)/p-2
InChIKeyXWOKSGKAPGSACB-UHFFFAOYSA-L
MW214.20 g/mol
LogP-0.74
Rot. Bonds2

About 2-methyl-6-sulfonatobenzoate

2-methyl-6-sulfonatobenzoate (PubChem CID 20760991) has the molecular formula C8H6O5S-2 and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-methyl-6-sulfonatobenzoate.

Molecular Properties

Compound Name2-methyl-6-sulfonatobenzoate
PubChem CID20760991
Molecular FormulaC8H6O5S-2
Molecular Weight214.20 g/mol
Exact Mass213.99
IUPAC Name2-methyl-6-sulfonatobenzoate
SMILESCc1cccc(S(=O)(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C8H8O5S/c1-5-3-2-4-6(14(11,12)13)7(5)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)/p-2
InChIKeyXWOKSGKAPGSACB-UHFFFAOYSA-L
XLogP-0.74
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triazanium;3-sulfonatophthalate
CID 172692318
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
2-methyl-6-methylsulfonylbenzamide
CID 153435750
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
2,6-dimethylbenzenesulfonate
CID 3015432
2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
CID 102356680
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
CID 141296365
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-sulfonatobenzoate?
The IUPAC name of 2-methyl-6-sulfonatobenzoate (CID 20760991) is 2-methyl-6-sulfonatobenzoate.
What is the SMILES notation for 2-methyl-6-sulfonatobenzoate?
The canonical SMILES for 2-methyl-6-sulfonatobenzoate is Cc1cccc(S(=O)(=O)[O-])c1C(=O)[O-].
What is the InChIKey of 2-methyl-6-sulfonatobenzoate?
The InChIKey is XWOKSGKAPGSACB-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O5S/c1-5-3-2-4-6(14(11,12)13)7(5)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)/p-2.
What are the key properties of 2-methyl-6-sulfonatobenzoate?
2-methyl-6-sulfonatobenzoate has a molecular weight of 214.20 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-sulfonatobenzoate is sourced from PubChem (CID 20760991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).