4-[(4,7,7-Trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
Basic information
- CAS
56039-58-8- Standard SMILES
CC12CCC(C(=Cc3ccc(S(=O)(=O)O)cc3)C1=O)C2(C)C- InChIKey
KKJKXQYVUVWWJP-UHFFFAOYSA-N- Molecular formula
- C17H20O4S
- Average molar mass
- 320.4 g/mol
- Monoisotopic mass
- 320.10823029
Names & identifiers
- Preferred name
- 4-[(4,7,7-Trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
- IUPAC
- 4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
- English name
- 4-((4,7,7-Trimethyl-3-oxo-bicyclo(2.2.2)hept-2-ylidene)methyl)benzenes ulfonic acid
- Molecular formula
- C17H20O4S
- Molecular weight
- 320.41
Names & synonyms
4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid4-((4,7,7-trimethyl-3-oxo-2-bicyclo(2.2.1)heptanylidene)methyl)benzenesulfonic acidRefChem:509257809-459-94-((4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene)methyl)benzenesulfonic acidSCHEMBL389394-((4,7,7-Trimethyl-3-oxo-bicyclo(2.2.2)hept-2-ylidene)methyl)benzenes ulfonic acidKKJKXQYVUVWWJP-UHFFFAOYSA-NGCA039583-(4'-sulfobenzyliden)-bornan-2-onNS00013406H50305
Show more names
Benzylidene camphor sulfonic acid SolutionBenzylidene camphor sulfonic acid in Methanol3-Benzylidenecamphor-4-sulfonic acid in methanol4-(2-Oxo-3-bornylidenemethyl)benzenesulfonic acidBenzylidene camphor sulfonic acid Solution, 100μg/mLCamphor Impurity 13(Benzylidene Camphor Sulfonic Acid)BENZENESULPHONICACID,4-(4,7,7,-TRIMETHYL-3-OXO-BICYCLO(2.4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonicaci
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 618
Physicochemical properties
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 0 · -0+-.0.50(Predicted)
- color
- White to Pale Beige
- Stability
- Light Sensitive
- Major Application
- environmental
- Cosmetics Ingredients Functions
- UV FILTERLIGHT STABILIZERUV ABSORBER
- InChI
- InChI=1S/C17H20O4S/c1-16(2)14-8-9-17(16,3)15(18)13(14)10-11-4-6-12(7-5-11)22(19,20)21/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)
- InChIKey
- KKJKXQYVUVWWJP-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(C=C2C(=O)C3(C)C(C)(C)C2CC3)C=C1
- LogP
- 0.128 · 0.128 (est)
- FDA UNII
- 521 Q2MGT · BG521Q2MGT
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesBenzylidene Camphor Sulfonic Acid, also known as Mexoryl SL, is a benzylidene camphor derivative and a common sunscreen ingredient used to filter out UVA rays.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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