(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane

C14H19ClO3S — CID 170197281

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
SMILESCS(=O)(=O)C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H19ClO3S/c1-19(16,17)10-14-7-4-12(9-18-14)8-11-2-5-13(15)6-3-11/h2-3,5-6,12,14H,4,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyAIWHKKKJPQOECP-GXTWGEPZSA-N
MW302.82 g/mol
LogP2.72
Rot. Bonds4

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane (PubChem CID 170197281) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
PubChem CID170197281
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane
SMILESCS(=O)(=O)C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H19ClO3S/c1-19(16,17)10-14-7-4-12(9-18-14)8-11-2-5-13(15)6-3-11/h2-3,5-6,12,14H,4,7-10H2,1H3/t12-,14+/m0/s1
InChIKeyAIWHKKKJPQOECP-GXTWGEPZSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
CID 169323678
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
CID 169323684
2-methyl-5-[(4-methylphenyl)methyl]oxane
CID 123844175
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
1-[(3-bromocyclopentyl)methyl]-4-chlorobenzene
CID 64506471
4-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)morpholin-4-yl]cyclohexyl]-1-methylpyrrole-2-carbonitrile
CID 169320956
(2R,5S)-5-benzyl-2-methyloxane
CID 15352618
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfinylmethyl)morpholine
CID 170360871
2-(4-chlorophenyl)-1-[4-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 110736048

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane (CID 170197281) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane is CS(=O)(=O)C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane?
The InChIKey is AIWHKKKJPQOECP-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-19(16,17)10-14-7-4-12(9-18-14)8-11-2-5-13(15)6-3-11/h2-3,5-6,12,14H,4,7-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane has a molecular weight of 302.82 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)oxane is sourced from PubChem (CID 170197281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).