1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride

C12H19FO4S2 — CID 175239308

IUPAC1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCCCCCS(=O)(=O)C1C=CC=CC1(C)S(=O)(=O)F
InChIInChI=1S/C12H19FO4S2/c1-3-4-7-10-18(14,15)11-8-5-6-9-12(11,2)19(13,16)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyZWZWUGJLNILECW-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.14
Rot. Bonds6

About 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride

1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride (PubChem CID 175239308) has the molecular formula C12H19FO4S2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride.

Molecular Properties

Compound Name1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
PubChem CID175239308
Molecular FormulaC12H19FO4S2
Molecular Weight310.41 g/mol
Exact Mass310.07
IUPAC Name1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride
SMILESCCCCCS(=O)(=O)C1C=CC=CC1(C)S(=O)(=O)F
InChIInChI=1S/C12H19FO4S2/c1-3-4-7-10-18(14,15)11-8-5-6-9-12(11,2)19(13,16)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyZWZWUGJLNILECW-UHFFFAOYSA-N
XLogP2.14
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The IUPAC name of 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride (CID 175239308) is 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride.
What is the SMILES notation for 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The canonical SMILES for 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride is CCCCCS(=O)(=O)C1C=CC=CC1(C)S(=O)(=O)F.
What is the InChIKey of 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
The InChIKey is ZWZWUGJLNILECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO4S2/c1-3-4-7-10-18(14,15)11-8-5-6-9-12(11,2)19(13,16)17/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride?
1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride has a molecular weight of 310.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-pentylsulfonylcyclohexa-2,4-diene-1-sulfonyl fluoride is sourced from PubChem (CID 175239308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).