[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

C11H10BrF4NO3S — CID 134362259

IUPAC[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cc(F)c(Br)c(F)c1)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C11H10BrF4NO3S/c12-10-8(13)1-7(2-9(10)14)21(19,20)17-5-11(15,16)3-6(17)4-18/h1-2,6,18H,3-5H2/t6-/m0/s1
InChIKeyHFBAFTVGVOAHNW-LURJTMIESA-N
MW392.17 g/mol
LogP2.12
Rot. Bonds3

About [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 134362259) has the molecular formula C11H10BrF4NO3S and a molecular weight of 392.17 g/mol. Its IUPAC name is [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID134362259
Molecular FormulaC11H10BrF4NO3S
Molecular Weight392.17 g/mol
Exact Mass390.95
IUPAC Name[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cc(F)c(Br)c(F)c1)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C11H10BrF4NO3S/c12-10-8(13)1-7(2-9(10)14)21(19,20)17-5-11(15,16)3-6(17)4-18/h1-2,6,18H,3-5H2/t6-/m0/s1
InChIKeyHFBAFTVGVOAHNW-LURJTMIESA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (CID 134362259) is [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is O=S(=O)(c1cc(F)c(Br)c(F)c1)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is HFBAFTVGVOAHNW-LURJTMIESA-N. The full InChI is InChI=1S/C11H10BrF4NO3S/c12-10-8(13)1-7(2-9(10)14)21(19,20)17-5-11(15,16)3-6(17)4-18/h1-2,6,18H,3-5H2/t6-/m0/s1.
What are the key properties of [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
[(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 392.17 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromo-3,5-difluorophenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 134362259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).