(2,5-dimethylanilino)methanesulfonic acid

C9H13NO3S — CID 3019008

IUPAC(2,5-dimethylanilino)methanesulfonic acid
SMILESCc1ccc(C)c(NCS(=O)(=O)O)c1
InChIInChI=1S/C9H13NO3S/c1-7-3-4-8(2)9(5-7)10-6-14(11,12)13/h3-5,10H,6H2,1-2H3,(H,11,12,13)
InChIKeyPBKNYVQDQGMJMA-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.56
Rot. Bonds3

About (2,5-dimethylanilino)methanesulfonic acid

(2,5-dimethylanilino)methanesulfonic acid (PubChem CID 3019008) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2,5-dimethylanilino)methanesulfonic acid.

Molecular Properties

Compound Name(2,5-dimethylanilino)methanesulfonic acid
PubChem CID3019008
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2,5-dimethylanilino)methanesulfonic acid
SMILESCc1ccc(C)c(NCS(=O)(=O)O)c1
InChIInChI=1S/C9H13NO3S/c1-7-3-4-8(2)9(5-7)10-6-14(11,12)13/h3-5,10H,6H2,1-2H3,(H,11,12,13)
InChIKeyPBKNYVQDQGMJMA-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723108
N-(2,5-dimethylphenyl)ethanesulfonamide
CID 902936
N-[2-(2,5-dimethylanilino)ethyl]acetamide
CID 103604085
N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 12666397
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2-(2,5-dimethylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 26415868
N-(2,5-dimethylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28585840
2-amino-N-(2,5-dimethylphenyl)-2-methylbutanamide
CID 79797135
2,5-dimethyl-N-[(1-methylcyclopropyl)methyl]aniline
CID 126991741

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylanilino)methanesulfonic acid?
The IUPAC name of (2,5-dimethylanilino)methanesulfonic acid (CID 3019008) is (2,5-dimethylanilino)methanesulfonic acid.
What is the SMILES notation for (2,5-dimethylanilino)methanesulfonic acid?
The canonical SMILES for (2,5-dimethylanilino)methanesulfonic acid is Cc1ccc(C)c(NCS(=O)(=O)O)c1.
What is the InChIKey of (2,5-dimethylanilino)methanesulfonic acid?
The InChIKey is PBKNYVQDQGMJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-3-4-8(2)9(5-7)10-6-14(11,12)13/h3-5,10H,6H2,1-2H3,(H,11,12,13).
What are the key properties of (2,5-dimethylanilino)methanesulfonic acid?
(2,5-dimethylanilino)methanesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylanilino)methanesulfonic acid is sourced from PubChem (CID 3019008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).