(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one

C13H16O4S — CID 164781634

IUPAC(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one
SMILESC[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C13H16O4S/c1-10-7-8-12(9-13(14)17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1
InChIKeyYHTQVQARHAIYLA-RWANSRKNSA-N
MW268.33 g/mol
LogP1.94
Rot. Bonds2

About (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one

(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one (PubChem CID 164781634) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one.

Molecular Properties

Compound Name(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one
PubChem CID164781634
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one
SMILESC[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC(=O)O1
InChIInChI=1S/C13H16O4S/c1-10-7-8-12(9-13(14)17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1
InChIKeyYHTQVQARHAIYLA-RWANSRKNSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one?
The IUPAC name of (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one (CID 164781634) is (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one.
What is the SMILES notation for (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one?
The canonical SMILES for (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one is C[C@@H]1CCC(S(=O)(=O)c2ccccc2)CC(=O)O1.
What is the InChIKey of (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one?
The InChIKey is YHTQVQARHAIYLA-RWANSRKNSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-7-8-12(9-13(14)17-10)18(15,16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12?/m1/s1.
What are the key properties of (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one?
(7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one has a molecular weight of 268.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-(benzenesulfonyl)-7-methyloxepan-2-one is sourced from PubChem (CID 164781634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).