(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane

C13H18O3S — CID 15305657

IUPAC(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane
SMILESC[C@H]1CCC[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H18O3S/c1-11-6-5-7-12(16-11)10-17(14,15)13-8-3-2-4-9-13/h2-4,8-9,11-12H,5-7,10H2,1H3/t11-,12-/m0/s1
InChIKeyUMHUNRVORWXLMV-RYUDHWBXSA-N
MW254.35 g/mol
LogP2.42
Rot. Bonds3

About (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane

(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane (PubChem CID 15305657) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane.

Molecular Properties

Compound Name(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane
PubChem CID15305657
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane
SMILESC[C@H]1CCC[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C13H18O3S/c1-11-6-5-7-12(16-11)10-17(14,15)13-8-3-2-4-9-13/h2-4,8-9,11-12H,5-7,10H2,1H3/t11-,12-/m0/s1
InChIKeyUMHUNRVORWXLMV-RYUDHWBXSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane?
The IUPAC name of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane (CID 15305657) is (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane.
What is the SMILES notation for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane?
The canonical SMILES for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane is C[C@H]1CCC[C@@H](CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane?
The InChIKey is UMHUNRVORWXLMV-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11-6-5-7-12(16-11)10-17(14,15)13-8-3-2-4-9-13/h2-4,8-9,11-12H,5-7,10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane?
(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane has a molecular weight of 254.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane is sourced from PubChem (CID 15305657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).