1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid

C12H13F3O2S — CID 91454916

IUPAC1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid
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)
InChIKeyQSRWPEZVSZTOBH-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.55
Rot. Bonds3

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

1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid (PubChem CID 91454916) has the molecular formula C12H13F3O2S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid.

Molecular Properties

Compound Name1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid
PubChem CID91454916
Molecular FormulaC12H13F3O2S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid
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)
InChIKeyQSRWPEZVSZTOBH-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-Ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinate
CID 91454915

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid?
The IUPAC name of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid (CID 91454916) is 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid.
What is the SMILES notation for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid?
The canonical SMILES for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid 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-sulfinic acid?
The InChIKey is QSRWPEZVSZTOBH-UHFFFAOYSA-N. 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).
What are the key properties of 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid?
1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid has a molecular weight of 278.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylcyclohex-3-en-1-ylidene)-4,4,4-trifluorobutane-1-sulfinic acid is sourced from PubChem (CID 91454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).