3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene

C10H13FO2S — CID 90863000

IUPAC3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC=C(F)C(S(C)(=O)=O)=C1
InChIInChI=1S/C10H13FO2S/c1-10(2)6-4-5-8(11)9(7-10)14(3,12)13/h4-7H,1-3H3
InChIKeyNKSKZSYPUGMACZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds1

About 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene

3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene (PubChem CID 90863000) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
PubChem CID90863000
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC=C(F)C(S(C)(=O)=O)=C1
InChIInChI=1S/C10H13FO2S/c1-10(2)6-4-5-8(11)9(7-10)14(3,12)13/h4-7H,1-3H3
InChIKeyNKSKZSYPUGMACZ-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
(3E,5Z)-2-fluoro-4-methylsulfonylocta-1,3,5-triene
CID 121299094
6-(Difluoromethylsulfonyl)-1-methylcyclohepta-1,2,4,6-tetraene
CID 123889731
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
(4E,6E)-2,7-difluoro-5-methylsulfonylnona-1,4,6-triene
CID 134449032
(3E)-5-fluoro-2-methyl-3-methylsulfonylhexa-1,3,5-triene
CID 142082970
7-Fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 142083373
1-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 142185306
(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
CID 143030195
(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
CID 143486671

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The IUPAC name of 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene (CID 90863000) is 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene is CC1(C)C=CC=C(F)C(S(C)(=O)=O)=C1.
What is the InChIKey of 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The InChIKey is NKSKZSYPUGMACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-10(2)6-4-5-8(11)9(7-10)14(3,12)13/h4-7H,1-3H3.
What are the key properties of 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene?
3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene has a molecular weight of 216.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene is sourced from PubChem (CID 90863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).