(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol

C18H20Cl2O3S — CID 158181302

IUPAC(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
SMILESCCC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20Cl2O3S/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)24(2,22)23/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m1/s1
InChIKeyFYPYVMRAEPWYJO-CRAIPNDOSA-N
MW387.33 g/mol
LogP5.01
Rot. Bonds6

About (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol

(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol (PubChem CID 158181302) has the molecular formula C18H20Cl2O3S and a molecular weight of 387.33 g/mol. Its IUPAC name is (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
PubChem CID158181302
Molecular FormulaC18H20Cl2O3S
Molecular Weight387.33 g/mol
Exact Mass386.05
IUPAC Name(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
SMILESCCC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H20Cl2O3S/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)24(2,22)23/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m1/s1
InChIKeyFYPYVMRAEPWYJO-CRAIPNDOSA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-(3,4-dichlorophenyl)-3-(methylamino)-1-(3-methylsulfonylphenyl)propan-1-ol
CID 134419986
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
CID 146772991
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61082000
3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol
CID 115789020
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
1-(3-methylsulfonylphenyl)heptan-1-ol
CID 115783497
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275
2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
CID 83926432
1-(3-bromophenyl)-2-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 118675472
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol?
The IUPAC name of (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol (CID 158181302) is (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol.
What is the SMILES notation for (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol?
The canonical SMILES for (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol is CCC[C@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol?
The InChIKey is FYPYVMRAEPWYJO-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H20Cl2O3S/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)24(2,22)23/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol?
(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol has a molecular weight of 387.33 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol is sourced from PubChem (CID 158181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).