(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane

C14H20O3S — CID 15305659

IUPAC(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
SMILESC[C@H]1CCCC[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H20O3S/c1-12-7-5-6-8-13(17-12)11-18(15,16)14-9-3-2-4-10-14/h2-4,9-10,12-13H,5-8,11H2,1H3/t12-,13-/m0/s1
InChIKeyYXJBADUYVYLLND-STQMWFEESA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds3

About (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane

(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane (PubChem CID 15305659) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane.

Molecular Properties

Compound Name(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
PubChem CID15305659
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
SMILESC[C@H]1CCCC[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H20O3S/c1-12-7-5-6-8-13(17-12)11-18(15,16)14-9-3-2-4-10-14/h2-4,9-10,12-13H,5-8,11H2,1H3/t12-,13-/m0/s1
InChIKeyYXJBADUYVYLLND-STQMWFEESA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The IUPAC name of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane (CID 15305659) is (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane.
What is the SMILES notation for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The canonical SMILES for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane is C[C@H]1CCCC[C@@H](CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The InChIKey is YXJBADUYVYLLND-STQMWFEESA-N. The full InChI is InChI=1S/C14H20O3S/c1-12-7-5-6-8-13(17-12)11-18(15,16)14-9-3-2-4-10-14/h2-4,9-10,12-13H,5-8,11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane has a molecular weight of 268.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane is sourced from PubChem (CID 15305659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).