(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol

C18H21BrO3S — CID 134931173

IUPAC(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol
SMILESCCC[C@@H](O)[C@H](c1ccccc1Br)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21BrO3S/c1-3-6-17(20)18(15-7-4-5-8-16(15)19)23(21,22)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18+/m1/s1
InChIKeyQQLKUAQKUOGUKV-MSOLQXFVSA-N
MW397.33 g/mol
LogP4.43
Rot. Bonds6

About (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol

(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol (PubChem CID 134931173) has the molecular formula C18H21BrO3S and a molecular weight of 397.33 g/mol. Its IUPAC name is (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol
PubChem CID134931173
Molecular FormulaC18H21BrO3S
Molecular Weight397.33 g/mol
Exact Mass396.04
IUPAC Name(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol
SMILESCCC[C@@H](O)[C@H](c1ccccc1Br)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21BrO3S/c1-3-6-17(20)18(15-7-4-5-8-16(15)19)23(21,22)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18+/m1/s1
InChIKeyQQLKUAQKUOGUKV-MSOLQXFVSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11621021
1-Bromo-2-hydroxy-2-phenylethyl p-tolyl sulfoxide
CID 5256391
(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(R)-phenylsulfinyl]butan-1-ol
CID 10970593
(1R,2S,3R)-2-bromo-3-methyl-1-phenyl-4-[(S)-phenylsulfinyl]butan-1-ol
CID 11003088
2-(4-Methylphenyl)sulfonyl-1-phenylbut-3-en-1-ol
CID 11748664
(E)-4-(4-methylphenyl)sulfonyl-1-phenylbut-2-en-1-ol
CID 13461781
2-(4-Bromophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 44208282
(2S)-2-(4-methylphenyl)sulfonyl-2-phenylethanol
CID 102034256
(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol
CID 102324019
2-(4-Methylphenyl)sulfonyl-3-phenylpropan-1-ol
CID 102528480
(E)-1-(2-bromophenyl)-4-phenylsulfanylbut-3-en-1-ol
CID 102598974
(E)-6-(benzenesulfonyl)-1-phenylhex-5-en-3-ol
CID 134879202

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol?
The IUPAC name of (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol (CID 134931173) is (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol is CCC[C@@H](O)[C@H](c1ccccc1Br)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol?
The InChIKey is QQLKUAQKUOGUKV-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H21BrO3S/c1-3-6-17(20)18(15-7-4-5-8-16(15)19)23(21,22)14-11-9-13(2)10-12-14/h4-5,7-12,17-18,20H,3,6H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol?
(1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol has a molecular weight of 397.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2-bromophenyl)-1-(4-methylphenyl)sulfonylpentan-2-ol is sourced from PubChem (CID 134931173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).