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

C14H20O3S — CID 102009091

IUPAC(2R,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-QWHCGFSZSA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds3

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

(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane (PubChem CID 102009091) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane.

Molecular Properties

Compound Name(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
PubChem CID102009091
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(2R,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-QWHCGFSZSA-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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Related Compounds

2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-Octoxyethylsulfonylbenzene
CID 44377556
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
6-[3-(benzenesulfonyl)propyl]-3,4-dihydro-2H-pyran
CID 14660265
2-(Benzenesulfonyl)oxane
CID 3707989
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
1-Nonanol, 9-(phenylsulfonyl)-
CID 11492947

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The IUPAC name of (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane (CID 102009091) is (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane.
What is the SMILES notation for (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The canonical SMILES for (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane is C[C@H]1CCCC[C@H](CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
The InChIKey is YXJBADUYVYLLND-QWHCGFSZSA-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 (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane?
(2R,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 (2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane is sourced from PubChem (CID 102009091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).