Basic information
- CAS
1830-67-7- Standard SMILES
CC(C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
SKEMEAIANCBOLC-UHFFFAOYSA-N- Molecular formula
- C9H11NO5S
- Average molar mass
- 245.25 g/mol
- Monoisotopic mass
- 245.03579362
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-nitro-, 1-methylethyl ester
- IUPAC
- propan-2-yl 4-nitrobenzenesulfonate
- English name
- Isopropyl4-nitrobenzenesulfonate
- Molecular formula
- C9H11NO5S
- Molecular weight
- 245.25
Names & synonyms
1830-67-74A5MNL2SQXISOPROPYL NOSYLATENSC-240407Benzenesulfonic acid, 4-nitro-, 1-methylethyl esterDTXSID70171372RefChem:1078721DTXCID8093863Isopropyl p-nitrobenzenesulfonatepropan-2-yl 4-nitrobenzenesulfonateISOPROPYL 4-NITROBENZENESULFONATEIsopropyl4-nitrobenzenesulfonate
Show more names
RMA-561Benzenesulfonic Acid Impurity 44Benzenesulfonic acid p-nitro-isopropyl ester
NSC240407NSC 240407starbld0024461UNII-4A5MNL2SQXSCHEMBL2672403Benzenesulfonic acid, 4-nitro-, 1-methylethyl ester (9CI)Propan-2-yl 4-nitrobenzene-1-sulfonate
Database identifiers
- CAS
1830-67-7- PubChem CID
- 99544
- DTXSID
DTXSID70171372- UNII
- 4A5MNL2SQX
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- Boiling point
- 375.6 · 375.6±25.0 °C(Predicted)
- Density
- 1.341 · 1.341±0.06 g/cm3(Predicted)
- FDA UNII
- 4 A5MNL2SQX · 4A5MNL2SQX
Chemistry & industry
Suppliers16 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
南京博济达医药科技有限公司18762407961 · [email protected]
盐城康迪森医药科技有限公司13812573443;18052965989 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
湖北摩科生物科技有限公司18274848843 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
上海康满林生物医药有限公司68080707 15021879576 · [email protected]
苏州衡宁医药科技有限公司0512-65649061 17365378613 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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