4-(benzenesulfonyl)-7-methyloxepan-3-one

C13H16O4S — CID 101176019

IUPAC4-(benzenesulfonyl)-7-methyloxepan-3-one
SMILESCC1CCC(S(=O)(=O)c2ccccc2)C(=O)CO1
InChIInChI=1S/C13H16O4S/c1-10-7-8-13(12(14)9-17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyZPJIUQRETZZUEC-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.60
Rot. Bonds2

About 4-(benzenesulfonyl)-7-methyloxepan-3-one

4-(benzenesulfonyl)-7-methyloxepan-3-one (PubChem CID 101176019) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-methyloxepan-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-methyloxepan-3-one
PubChem CID101176019
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-(benzenesulfonyl)-7-methyloxepan-3-one
SMILESCC1CCC(S(=O)(=O)c2ccccc2)C(=O)CO1
InChIInChI=1S/C13H16O4S/c1-10-7-8-13(12(14)9-17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
InChIKeyZPJIUQRETZZUEC-UHFFFAOYSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-methyloxepan-3-one?
The IUPAC name of 4-(benzenesulfonyl)-7-methyloxepan-3-one (CID 101176019) is 4-(benzenesulfonyl)-7-methyloxepan-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-7-methyloxepan-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-7-methyloxepan-3-one is CC1CCC(S(=O)(=O)c2ccccc2)C(=O)CO1.
What is the InChIKey of 4-(benzenesulfonyl)-7-methyloxepan-3-one?
The InChIKey is ZPJIUQRETZZUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-7-8-13(12(14)9-17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-7-methyloxepan-3-one?
4-(benzenesulfonyl)-7-methyloxepan-3-one has a molecular weight of 268.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-methyloxepan-3-one is sourced from PubChem (CID 101176019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).