(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide

C12H14BrClF3NOS — CID 140531590

IUPAC(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)=O
InChIInChI=1S/C12H14BrClF3NOS/c1-11(2,20(18)19)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6,18H2,1-2H3/t9-,20?/m0/s1
InChIKeyBYBQLTJTUNRWJB-KMYGYIBBSA-N
MW392.67 g/mol
LogP4.54
Rot. Bonds4

About (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide

(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide (PubChem CID 140531590) has the molecular formula C12H14BrClF3NOS and a molecular weight of 392.67 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
PubChem CID140531590
Molecular FormulaC12H14BrClF3NOS
Molecular Weight392.67 g/mol
Exact Mass390.96
IUPAC Name(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
SMILESCC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)=O
InChIInChI=1S/C12H14BrClF3NOS/c1-11(2,20(18)19)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6,18H2,1-2H3/t9-,20?/m0/s1
InChIKeyBYBQLTJTUNRWJB-KMYGYIBBSA-N
XLogP4.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide (CID 140531590) is (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide is CC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)=O.
What is the InChIKey of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
The InChIKey is BYBQLTJTUNRWJB-KMYGYIBBSA-N. The full InChI is InChI=1S/C12H14BrClF3NOS/c1-11(2,20(18)19)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6,18H2,1-2H3/t9-,20?/m0/s1.
What are the key properties of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide?
(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide has a molecular weight of 392.67 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 140531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).