(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one

C14H18O4S — CID 10934904

IUPAC(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
SMILESC[C@H]1CCCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18O4S/c1-11-6-5-9-13(15)14(18-11)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,14+/m0/s1
InChIKeyWRVFZNHMSNCWQZ-SMDDNHRTSA-N
MW282.36 g/mol
LogP1.99
Rot. Bonds3

About (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one

(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one (PubChem CID 10934904) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one.

Molecular Properties

Compound Name(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
PubChem CID10934904
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one
SMILESC[C@H]1CCCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C14H18O4S/c1-11-6-5-9-13(15)14(18-11)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,14+/m0/s1
InChIKeyWRVFZNHMSNCWQZ-SMDDNHRTSA-N
XLogP1.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one?
The IUPAC name of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one (CID 10934904) is (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one.
What is the SMILES notation for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one?
The canonical SMILES for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one is C[C@H]1CCCC(=O)[C@@H](CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one?
The InChIKey is WRVFZNHMSNCWQZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11-6-5-9-13(15)14(18-11)10-19(16,17)12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3/t11-,14+/m0/s1.
What are the key properties of (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one?
(2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one has a molecular weight of 282.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2-(benzenesulfonylmethyl)-7-methyloxepan-3-one is sourced from PubChem (CID 10934904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).