methanesulfonic acid;4-methylaniline

C8H13NO3S — CID 175567140

IUPACmethanesulfonic acid;4-methylaniline
SMILESCS(=O)(=O)O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.CH4O3S/c1-6-2-4-7(8)5-3-6;1-5(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyKLWXPGPHPMDTQN-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.08
Rot. Bonds

About methanesulfonic acid;4-methylaniline

methanesulfonic acid;4-methylaniline (PubChem CID 175567140) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methanesulfonic acid;4-methylaniline.

Molecular Properties

Compound Namemethanesulfonic acid;4-methylaniline
PubChem CID175567140
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethanesulfonic acid;4-methylaniline
SMILESCS(=O)(=O)O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.CH4O3S/c1-6-2-4-7(8)5-3-6;1-5(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4)
InChIKeyKLWXPGPHPMDTQN-UHFFFAOYSA-N
XLogP1.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
sulfuric acid;1,4-xylene
CID 18423372
4-methylaniline;sulfur trioxide
CID 158922912
CID 173375065
CID 173375065
ethane;4-(4-methylphenyl)aniline
CID 142892908
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
ethane;4-methylaniline;molecular hydrogen;hydrate
CID 144555420
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
(Z)-1,2-diphenylethenesulfonic acid;4-methylaniline
CID 5351957
4-methylaniline;(E)-2-(4-methylphenyl)-1-phenylethenesulfonic acid
CID 90486972
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
CID 142009083

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-methylaniline?
The IUPAC name of methanesulfonic acid;4-methylaniline (CID 175567140) is methanesulfonic acid;4-methylaniline.
What is the SMILES notation for methanesulfonic acid;4-methylaniline?
The canonical SMILES for methanesulfonic acid;4-methylaniline is CS(=O)(=O)O.Cc1ccc(N)cc1.
What is the InChIKey of methanesulfonic acid;4-methylaniline?
The InChIKey is KLWXPGPHPMDTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CH4O3S/c1-6-2-4-7(8)5-3-6;1-5(2,3)4/h2-5H,8H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-methylaniline?
methanesulfonic acid;4-methylaniline has a molecular weight of 203.26 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-methylaniline is sourced from PubChem (CID 175567140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).