5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene

C9H13FO2S — CID 69315024

IUPAC5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
SMILESCC(C)S(=O)(=O)C1(F)C=CC=CC1
InChIInChI=1S/C9H13FO2S/c1-8(2)13(11,12)9(10)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3
InChIKeyFBECQXSTLCVMQB-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.99
Rot. Bonds2

About 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene

5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene (PubChem CID 69315024) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
PubChem CID69315024
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
SMILESCC(C)S(=O)(=O)C1(F)C=CC=CC1
InChIInChI=1S/C9H13FO2S/c1-8(2)13(11,12)9(10)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3
InChIKeyFBECQXSTLCVMQB-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene (CID 69315024) is 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene is CC(C)S(=O)(=O)C1(F)C=CC=CC1.
What is the InChIKey of 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene?
The InChIKey is FBECQXSTLCVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-8(2)13(11,12)9(10)6-4-3-5-7-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene?
5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene has a molecular weight of 204.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 69315024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).