(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane

C16H24O3S — CID 10935345

IUPAC(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H](C(C)C)O2)cc1
InChIInChI=1S/C16H24O3S/c1-12(2)16-6-4-5-14(19-16)11-20(17,18)15-9-7-13(3)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14-,16+/m0/s1
InChIKeyCYYYZCUJBLQEQU-GOEBONIOSA-N
MW296.43 g/mol
LogP3.36
Rot. Bonds4

About (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane

(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane (PubChem CID 10935345) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane.

Molecular Properties

Compound Name(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane
PubChem CID10935345
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H](C(C)C)O2)cc1
InChIInChI=1S/C16H24O3S/c1-12(2)16-6-4-5-14(19-16)11-20(17,18)15-9-7-13(3)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14-,16+/m0/s1
InChIKeyCYYYZCUJBLQEQU-GOEBONIOSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane with MolForge

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Related Compounds

O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
2-Octoxyethylsulfonylbenzene
CID 44377556
3-[(4-Methylsulfonylphenyl)methyl]-7,8,12,13-tetraoxaspiro[5.7]tridecane
CID 44447861
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
(R)-3-fluoro-3-phenyl-8-tosyloctan-1-ol
CID 138375715

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane?
The IUPAC name of (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane (CID 10935345) is (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane.
What is the SMILES notation for (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane?
The canonical SMILES for (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane is Cc1ccc(S(=O)(=O)C[C@@H]2CCC[C@H](C(C)C)O2)cc1.
What is the InChIKey of (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane?
The InChIKey is CYYYZCUJBLQEQU-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12(2)16-6-4-5-14(19-16)11-20(17,18)15-9-7-13(3)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane?
(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane has a molecular weight of 296.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane is sourced from PubChem (CID 10935345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).