3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid

C17H22O3S — CID 141172952

IUPAC3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
SMILESCC12CCC(C/C1=C\c1cccc(S(=O)(=O)O)c1)C2(C)C
InChIInChI=1S/C17H22O3S/c1-16(2)13-7-8-17(16,3)14(11-13)9-12-5-4-6-15(10-12)21(18,19)20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,18,19,20)/b14-9+
InChIKeyQNFXCNFCJJLIMZ-NTEUORMPSA-N
MW306.43 g/mol
LogP4.16
Rot. Bonds2

About 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid

3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid (PubChem CID 141172952) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
PubChem CID141172952
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
SMILESCC12CCC(C/C1=C\c1cccc(S(=O)(=O)O)c1)C2(C)C
InChIInChI=1S/C17H22O3S/c1-16(2)13-7-8-17(16,3)14(11-13)9-12-5-4-6-15(10-12)21(18,19)20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,18,19,20)/b14-9+
InChIKeyQNFXCNFCJJLIMZ-NTEUORMPSA-N
XLogP4.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2E,4R)-2-[(3,5-dimethoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 25133597
CID 87092838
CID 87092838
naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160554902
4-[2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 54455973
4-[(E)-2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)ethenyl]benzenesulfonic acid
CID 21465772
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327861
terephthalic acid;bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
CID 158933619
(2E,5E)-5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135914572
(5E)-5-[(3-bromophenyl)methylidene]-2-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 136745016
5-[(3-bromophenyl)methylidene]-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135479056

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid (CID 141172952) is 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid is CC12CCC(C/C1=C\c1cccc(S(=O)(=O)O)c1)C2(C)C.
What is the InChIKey of 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
The InChIKey is QNFXCNFCJJLIMZ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H22O3S/c1-16(2)13-7-8-17(16,3)14(11-13)9-12-5-4-6-15(10-12)21(18,19)20/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,18,19,20)/b14-9+.
What are the key properties of 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid?
3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid has a molecular weight of 306.43 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid is sourced from PubChem (CID 141172952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).