Basic information
- CAS
1350636-92-8- Standard SMILES
O=C(S[C@@H]1CC[C@@H](NC(=O)C(F)(F)F)C[C@H]1O)c1ccccc1- InChIKey
QBWQBQSXEUQQND-IJLUTSLNSA-N- Molecular formula
- C15H16F3NO3S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.08029903
Overview
See other relationships...
Names & identifiers
- Preferred name
- Valnemulin impurity 7
- IUPAC
- S-[(1R,2R,4R)-2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzenecarbothioate
- English name
- S-((1R,2R,4R)-2-hydroxy-4-(2,2,2-trifluoroacetamido)cyclohexyl)benzothioate
- Molecular formula
- C15H16F3NO3S
- Molecular weight
- 347.35
Names & synonyms
1350636-92-8Lefamulin Impurity 9Valnemulin impurity 7SCHEMBL826228QBWQBQSXEUQQND-IJLUTSLNSA-NS-((1R,2R,4R)-2-hydroxy-4-(2,2,2- trifluoroacetamido)cyclohexyl) benzothioateS-[(1R,2R,4R)-2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzenecarbothioateEOS-60783Azamulin Impurity 8S-((1R,2R,4R)-2-hydroxy-4-(2,2,2-trifluoroacetamido)cyclohexyl)benzothioate{(1R,2R,4R)-4-[(2,2,2-trifluoro-a cetyl)-amino]-2-hydroxy-cyclohe xyl} benzene-carbothioateBenzenecarbothioic acid, S-[(1R,2R,4R)-2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] ester
Database identifiers
- CAS
1350636-92-8- PubChem CID
- 87164068
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 473.6 · 473.6±45.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 10.39 · 10.39±0.60(Predicted)
- InChI
- InChI=1S/C15H16F3NO3S/c16-15(17,18)14(22)19-10-6-7-12(11(20)8-10)23-13(21)9-4-2-1-3-5-9/h1-5,10-12,20H,6-8H2,(H,19,22)/t10-,11-,12-/m1/s1
- InChIKey
- QBWQBQSXEUQQND-IJLUTSLNSA-N
- SMILES
- C1(C(S[C@@H]2CC[C@@H](NC(C(F)(F)F)=O)C[C@H]2O)=O)=CC=CC=C1
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 371 · H371
- Precautionary statements
- 260 · P260-P264-P270-P309+P311-P405-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H371
- REACH Registrations
- Active
- Precautionary statements
- P260-P264-P270-P309+P311-P405-P501
Chemistry & industry
Suppliers27 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
安庆百谊生物科技有限公司0556-5032306 18917961636 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
广州九植医药科技有限公司020-89854820 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
深圳市洛克医药科技有限公司13128912434 · [email protected]
台州市裕欣生物科技有限公司+86-0576--88902229 +86-13968687450 · [email protected]
四川美域高生物医药科技有限公司028-86136736 19130631884 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
苏州楚凯药业有限公司+86-15151706780; +86-15062531973 · [email protected]
苏州楚凯药业有限公司0512-88812066 · [email protected]
湖北威德利化学试剂有限公司15871722230 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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