(2-methoxyanilino)methanesulfonic acid

C8H11NO4S — CID 7126

IUPAC(2-methoxyanilino)methanesulfonic acid
SMILESCOc1ccccc1NCS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyWJORFFDFYBZRJH-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.95
Rot. Bonds4

About (2-methoxyanilino)methanesulfonic acid

(2-methoxyanilino)methanesulfonic acid (PubChem CID 7126) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2-methoxyanilino)methanesulfonic acid.

Molecular Properties

Compound Name(2-methoxyanilino)methanesulfonic acid
PubChem CID7126
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2-methoxyanilino)methanesulfonic acid
SMILESCOc1ccccc1NCS(=O)(=O)O
InChIInChI=1S/C8H11NO4S/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12)
InChIKeyWJORFFDFYBZRJH-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 34227
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CID 1900564
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CID 9118382
Ortho-formophenetidide
CID 573244
2-Methoxy-N-methylaniline
CID 2759579
(2-Methoxyanilino)acetic acid
CID 7275229

Frequently Asked Questions

What is the IUPAC name of (2-methoxyanilino)methanesulfonic acid?
The IUPAC name of (2-methoxyanilino)methanesulfonic acid (CID 7126) is (2-methoxyanilino)methanesulfonic acid.
What is the SMILES notation for (2-methoxyanilino)methanesulfonic acid?
The canonical SMILES for (2-methoxyanilino)methanesulfonic acid is COc1ccccc1NCS(=O)(=O)O.
What is the InChIKey of (2-methoxyanilino)methanesulfonic acid?
The InChIKey is WJORFFDFYBZRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12/h2-5,9H,6H2,1H3,(H,10,11,12).
What are the key properties of (2-methoxyanilino)methanesulfonic acid?
(2-methoxyanilino)methanesulfonic acid has a molecular weight of 217.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyanilino)methanesulfonic acid is sourced from PubChem (CID 7126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).