3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol

C20H25Br2ClN2O6S2 — CID 157330984

IUPAC3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol
SMILESO=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(c1cccc(Br)c1)N1CC[C@H](O)C1.O[C@H]1CCNC1
InChIInChI=1S/C10H12BrNO3S.C6H4BrClO2S.C4H9NO/c11-8-2-1-3-10(6-8)16(14,15)12-5-4-9(13)7-12;7-5-2-1-3-6(4-5)11(8,9)10;6-4-1-2-5-3-4/h1-3,6,9,13H,4-5,7H2;1-4H;4-6H,1-3H2/t9-;;4-/m0.0/s1
InChIKeyBFHAKYNJQYNBGO-XMDLOOMSSA-N
MW648.82 g/mol
LogP2.92
Rot. Bonds3

About 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol

3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol (PubChem CID 157330984) has the molecular formula C20H25Br2ClN2O6S2 and a molecular weight of 648.82 g/mol. Its IUPAC name is 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol.

Molecular Properties

Compound Name3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol
PubChem CID157330984
Molecular FormulaC20H25Br2ClN2O6S2
Molecular Weight648.82 g/mol
Exact Mass645.92
IUPAC Name3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol
SMILESO=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(c1cccc(Br)c1)N1CC[C@H](O)C1.O[C@H]1CCNC1
InChIInChI=1S/C10H12BrNO3S.C6H4BrClO2S.C4H9NO/c11-8-2-1-3-10(6-8)16(14,15)12-5-4-9(13)7-12;7-5-2-1-3-6(4-5)11(8,9)10;6-4-1-2-5-3-4/h1-3,6,9,13H,4-5,7H2;1-4H;4-6H,1-3H2/t9-;;4-/m0.0/s1
InChIKeyBFHAKYNJQYNBGO-XMDLOOMSSA-N
XLogP2.92
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.82
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol?
The IUPAC name of 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol (CID 157330984) is 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol.
What is the SMILES notation for 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol?
The canonical SMILES for 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol is O=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(c1cccc(Br)c1)N1CC[C@H](O)C1.O[C@H]1CCNC1.
What is the InChIKey of 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol?
The InChIKey is BFHAKYNJQYNBGO-XMDLOOMSSA-N. The full InChI is InChI=1S/C10H12BrNO3S.C6H4BrClO2S.C4H9NO/c11-8-2-1-3-10(6-8)16(14,15)12-5-4-9(13)7-12;7-5-2-1-3-6(4-5)11(8,9)10;6-4-1-2-5-3-4/h1-3,6,9,13H,4-5,7H2;1-4H;4-6H,1-3H2/t9-;;4-/m0.0/s1.
What are the key properties of 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol?
3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol has a molecular weight of 648.82 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzenesulfonyl chloride;(3S)-1-(3-bromophenyl)sulfonylpyrrolidin-3-ol;(3S)-pyrrolidin-3-ol is sourced from PubChem (CID 157330984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).