4-methylaniline;sulfur trioxide

C7H9NO3S — CID 158922912

IUPAC4-methylaniline;sulfur trioxide
SMILESCc1ccc(N)cc1.O=S(=O)=O
InChIInChI=1S/C7H9N.O3S/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,8H2,1H3;
InChIKeyJIBJCUVYLOOFAM-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.57
Rot. Bonds

About 4-methylaniline;sulfur trioxide

4-methylaniline;sulfur trioxide (PubChem CID 158922912) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-methylaniline;sulfur trioxide.

Molecular Properties

Compound Name4-methylaniline;sulfur trioxide
PubChem CID158922912
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-methylaniline;sulfur trioxide
SMILESCc1ccc(N)cc1.O=S(=O)=O
InChIInChI=1S/C7H9N.O3S/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,8H2,1H3;
InChIKeyJIBJCUVYLOOFAM-UHFFFAOYSA-N
XLogP0.57
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
CID 173375065
CID 173375065
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ethane;4-methylaniline;propanoic acid
CID 143544103
benzoic acid;4-methylaniline
CID 86190446
ethene;ethenone;4-methylaniline;prop-1-ene
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ethyl acetate;4-methylaniline
CID 159639684

Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;sulfur trioxide?
The IUPAC name of 4-methylaniline;sulfur trioxide (CID 158922912) is 4-methylaniline;sulfur trioxide.
What is the SMILES notation for 4-methylaniline;sulfur trioxide?
The canonical SMILES for 4-methylaniline;sulfur trioxide is Cc1ccc(N)cc1.O=S(=O)=O.
What is the InChIKey of 4-methylaniline;sulfur trioxide?
The InChIKey is JIBJCUVYLOOFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.O3S/c1-6-2-4-7(8)5-3-6;1-4(2)3/h2-5H,8H2,1H3;.
What are the key properties of 4-methylaniline;sulfur trioxide?
4-methylaniline;sulfur trioxide has a molecular weight of 187.22 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;sulfur trioxide is sourced from PubChem (CID 158922912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).