2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

C14H18F2O3S — CID 123528032

IUPAC2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)C1=C(C(=C)C)C(F)C(F)C(S(=O)(=O)O)=C1CC
InChIInChI=1S/C14H18F2O3S/c1-6-9-10(7(2)3)11(8(4)5)12(15)13(16)14(9)20(17,18)19/h12-13H,2,4,6H2,1,3,5H3,(H,17,18,19)
InChIKeyGXDFMGXAWXQFEB-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.68
Rot. Bonds4

About 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid

2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 123528032) has the molecular formula C14H18F2O3S and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID123528032
Molecular FormulaC14H18F2O3S
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC Name2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)C1=C(C(=C)C)C(F)C(F)C(S(=O)(=O)O)=C1CC
InChIInChI=1S/C14H18F2O3S/c1-6-9-10(7(2)3)11(8(4)5)12(15)13(16)14(9)20(17,18)19/h12-13H,2,4,6H2,1,3,5H3,(H,17,18,19)
InChIKeyGXDFMGXAWXQFEB-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Butyl-5,5,6,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 88488795
4-Ethenyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 91042551
2,5,6-Trifluoro-3,4-dimethylcyclohexa-1,3-diene-1-sulfonic acid
CID 123547802
4-Ethenyl-5-fluoro-2,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123572396
4-Ethenyl-2,5,6-trifluoro-3-prop-1-en-2-ylcyclohexa-1,3-diene-1-sulfonic acid
CID 123926765
2-(2,3-Dihydronaphthalen-1-yl)-1,1-difluoroethanesulfonic acid
CID 147889014
4-Ethyl-2,3,5,6-tetrafluorocyclohexa-1,3-diene-1-sulfonic acid
CID 163611030
2-(2-Methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid
CID 58174546
(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid
CID 87693468
5-Methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid
CID 123185793
(1E,3Z)-2,3-dimethylcycloocta-1,3-diene-1-sulfonic acid
CID 139935925
3,4,5,6-Tetra(propylidene)cyclohexene-1-sulfonic acid
CID 140978705

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid (CID 123528032) is 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is C=C(C)C1=C(C(=C)C)C(F)C(F)C(S(=O)(=O)O)=C1CC.
What is the InChIKey of 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is GXDFMGXAWXQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3S/c1-6-9-10(7(2)3)11(8(4)5)12(15)13(16)14(9)20(17,18)19/h12-13H,2,4,6H2,1,3,5H3,(H,17,18,19).
What are the key properties of 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid?
2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 304.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-difluoro-3,4-bis(prop-1-en-2-yl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 123528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).