1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate

C12H12F3O2S- — CID 91454915

IUPAC1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate
SMILESC#CC1=CCC(=C(CCC(F)(F)F)S(=O)[O-])CC1
InChIInChI=1S/C12H13F3O2S/c1-2-9-3-5-10(6-4-9)11(18(16)17)7-8-12(13,14)15/h1,3H,4-8H2,(H,16,17)/p-1
InChIKeyQSRWPEZVSZTOBH-UHFFFAOYSA-M
MW277.29 g/mol
LogP3.21
Rot. Bonds3

About 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate

1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate (PubChem CID 91454915) has the molecular formula C12H12F3O2S- and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate.

Molecular Properties

Compound Name1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate
PubChem CID91454915
Molecular FormulaC12H12F3O2S-
Molecular Weight277.29 g/mol
Exact Mass277.05
IUPAC Name1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate
SMILESC#CC1=CCC(=C(CCC(F)(F)F)S(=O)[O-])CC1
InChIInChI=1S/C12H13F3O2S/c1-2-9-3-5-10(6-4-9)11(18(16)17)7-8-12(13,14)15/h1,3H,4-8H2,(H,16,17)/p-1
InChIKeyQSRWPEZVSZTOBH-UHFFFAOYSA-M
XLogP3.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethynyl-4-(4,4,4-trifluorobutylsulfonyl)cyclohexene
CID 142762495
1-(4-Ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid
CID 91454916

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate?
The IUPAC name of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate (CID 91454915) is 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate.
What is the SMILES notation for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate?
The canonical SMILES for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate is C#CC1=CCC(=C(CCC(F)(F)F)S(=O)[O-])CC1.
What is the InChIKey of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate?
The InChIKey is QSRWPEZVSZTOBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F3O2S/c1-2-9-3-5-10(6-4-9)11(18(16)17)7-8-12(13,14)15/h1,3H,4-8H2,(H,16,17)/p-1.
What are the key properties of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate?
1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate has a molecular weight of 277.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate is sourced from PubChem (CID 91454915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).