4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid

C14H17NO3S — CID 123891046

IUPAC4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid
SMILESCC1(C)C=Cc2cc(S(=O)(=O)O)cc(CN)c2C=C1
InChIInChI=1S/C14H17NO3S/c1-14(2)5-3-10-7-12(19(16,17)18)8-11(9-15)13(10)4-6-14/h3-8H,9,15H2,1-2H3,(H,16,17,18)
InChIKeyXOKAGJDTGZKGAF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.46
Rot. Bonds2

About 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid

4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid (PubChem CID 123891046) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid.

Molecular Properties

Compound Name4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid
PubChem CID123891046
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid
SMILESCC1(C)C=Cc2cc(S(=O)(=O)O)cc(CN)c2C=C1
InChIInChI=1S/C14H17NO3S/c1-14(2)5-3-10-7-12(19(16,17)18)8-11(9-15)13(10)4-6-14/h3-8H,9,15H2,1-2H3,(H,16,17,18)
InChIKeyXOKAGJDTGZKGAF-UHFFFAOYSA-N
XLogP2.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid?
The IUPAC name of 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid (CID 123891046) is 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid.
What is the SMILES notation for 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid?
The canonical SMILES for 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid is CC1(C)C=Cc2cc(S(=O)(=O)O)cc(CN)c2C=C1.
What is the InChIKey of 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid?
The InChIKey is XOKAGJDTGZKGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2)5-3-10-7-12(19(16,17)18)8-11(9-15)13(10)4-6-14/h3-8H,9,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid?
4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-7,7-dimethylbenzo[7]annulene-2-sulfonic acid is sourced from PubChem (CID 123891046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).