13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene

C18H30O2S — CID 129227713

IUPAC13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene
SMILESCC(C)S(=O)(=O)C1=CC2CCCCCCCCCC2C=C1
InChIInChI=1S/C18H30O2S/c1-15(2)21(19,20)18-13-12-16-10-8-6-4-3-5-7-9-11-17(16)14-18/h12-17H,3-11H2,1-2H3
InChIKeyDIEQQDVYISZJKQ-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.02
Rot. Bonds2

About 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene

13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene (PubChem CID 129227713) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene.

Molecular Properties

Compound Name13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene
PubChem CID129227713
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene
SMILESCC(C)S(=O)(=O)C1=CC2CCCCCCCCCC2C=C1
InChIInChI=1S/C18H30O2S/c1-15(2)21(19,20)18-13-12-16-10-8-6-4-3-5-7-9-11-17(16)14-18/h12-17H,3-11H2,1-2H3
InChIKeyDIEQQDVYISZJKQ-UHFFFAOYSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene?
The IUPAC name of 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene (CID 129227713) is 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene.
What is the SMILES notation for 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene?
The canonical SMILES for 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene is CC(C)S(=O)(=O)C1=CC2CCCCCCCCCC2C=C1.
What is the InChIKey of 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene?
The InChIKey is DIEQQDVYISZJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-15(2)21(19,20)18-13-12-16-10-8-6-4-3-5-7-9-11-17(16)14-18/h12-17H,3-11H2,1-2H3.
What are the key properties of 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene?
13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene has a molecular weight of 310.50 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene is sourced from PubChem (CID 129227713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).