1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride

C7H9FO2S — CID 18625654

IUPAC1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCC1(S(=O)(=O)F)C=CC=CC1
InChIInChI=1S/C7H9FO2S/c1-7(11(8,9)10)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyHGSLHZVDASNJOG-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.56
Rot. Bonds1

About 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride

1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 18625654) has the molecular formula C7H9FO2S and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID18625654
Molecular FormulaC7H9FO2S
Molecular Weight176.21 g/mol
Exact Mass176.03
IUPAC Name1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCC1(S(=O)(=O)F)C=CC=CC1
InChIInChI=1S/C7H9FO2S/c1-7(11(8,9)10)5-3-2-4-6-7/h2-5H,6H2,1H3
InChIKeyHGSLHZVDASNJOG-UHFFFAOYSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sodium xylene sulfonate
CID 71775948
1-Toluenesulfonic acid
CID 46835679
Paraxylenesulfonic acid
CID 57065070
Potassium 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 129628043
Sodium p-xylene sulfonate
CID 129649698
(3Z,5E)-5-(fluoromethylidene)-6-methylhepta-1,3-diene-2-sulfonate
CID 58734652
6-Fluoro-1-methylcyclohexa-2,4-diene-1-sulfonamide
CID 69295249
1,3,5-Trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
4-Fluoro-6-methylcyclohexa-2,4-diene-1-sulfinate
CID 89243418
4-Fluoro-5-methylcyclohexa-1,3-diene-1-sulfonyl fluoride
CID 118233757
(2E,4E)-2-methylocta-2,4-diene-1-sulfonyl fluoride
CID 139515500
4-Fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 150475144

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride (CID 18625654) is 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride is CC1(S(=O)(=O)F)C=CC=CC1.
What is the InChIKey of 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is HGSLHZVDASNJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO2S/c1-7(11(8,9)10)5-3-2-4-6-7/h2-5H,6H2,1H3.
What are the key properties of 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride?
1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 176.21 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 18625654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).