4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one

C14H26O4S — CID 116750409

IUPAC4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(OC)CCCCCC1
InChIInChI=1S/C14H26O4S/c1-3-19(16,17)12-8-9-13(15)14(18-2)10-6-4-5-7-11-14/h3-12H2,1-2H3
InChIKeyKBRJQTSDQNFCQP-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.51
Rot. Bonds7

About 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one

4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one (PubChem CID 116750409) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one
PubChem CID116750409
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(OC)CCCCCC1
InChIInChI=1S/C14H26O4S/c1-3-19(16,17)12-8-9-13(15)14(18-2)10-6-4-5-7-11-14/h3-12H2,1-2H3
InChIKeyKBRJQTSDQNFCQP-UHFFFAOYSA-N
XLogP2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one (CID 116750409) is 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one is CCS(=O)(=O)CCCC(=O)C1(OC)CCCCCC1.
What is the InChIKey of 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one?
The InChIKey is KBRJQTSDQNFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-3-19(16,17)12-8-9-13(15)14(18-2)10-6-4-5-7-11-14/h3-12H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one?
4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one has a molecular weight of 290.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one is sourced from PubChem (CID 116750409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).