5-(Azepane-1-sulfonyl)-2-methoxybenzoic acid
Basic information
- CAS
326907-67-9- Standard SMILES
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O- InChIKey
SKOOSLKSZKOIFG-UHFFFAOYSA-N- Molecular formula
- C14H19NO5S
- Average molar mass
- 313.37 g/mol
- Monoisotopic mass
- 313.09839388
Names & identifiers
- Preferred name
- 5-(Azepane-1-sulfonyl)-2-methoxybenzoic acid
- IUPAC
- 5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acid
- English name
- 5-(AZEPANE-1-SULFONYL)-2-METHOXY-BENZOIC ACID
- Molecular formula
- C14H19NO5S
- Molecular weight
- 313.37
Names & synonyms
326907-67-95-(azepane-1-sulfonyl)-2-methoxybenzoic acidRefChem:530725107-280-45-(Azepane-1-sulfonyl)-2-methoxy-benzoic acid5-(azepan-1-ylsulfonyl)-2-methoxybenzoic acidMFCD026588025-[(Hexahydro-1H-azepin-1-yl)sulfonyl]-2-methoxybenzoic acidbenzoic acid, 5-[(hexahydro-1H-azepin-1-yl)sulfonyl]-2-methoxy-IFLab1_003904Cambridge id 6626709Oprea1_248484
Show more names
Oprea1_454225HMS1423B10ALBB-029443STK806852AKOS000114986LS-10400SY133058CS-0307450
Database identifiers
- CAS
326907-67-9- PubChem CID
- 737526
- EC Number
- 107-280-4
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 450
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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