1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid

C18H18F2O5S — CID 89031249

IUPAC1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESC=C/C=C\C(=C)C/C=C\c1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C18H18F2O5S/c1-3-4-6-14(2)7-5-8-15-9-11-16(12-10-15)13-25-17(21)18(19,20)26(22,23)24/h3-6,8-12H,1-2,7,13H2,(H,22,23,24)/b6-4-,8-5-
InChIKeyISVVUAPTWMKHJB-VXWIUBPCSA-N
MW384.40 g/mol
LogP3.91
Rot. Bonds9

About 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 89031249) has the molecular formula C18H18F2O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID89031249
Molecular FormulaC18H18F2O5S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
SMILESC=C/C=C\C(=C)C/C=C\c1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C18H18F2O5S/c1-3-4-6-14(2)7-5-8-15-9-11-16(12-10-15)13-25-17(21)18(19,20)26(22,23)24/h3-6,8-12H,1-2,7,13H2,(H,22,23,24)/b6-4-,8-5-
InChIKeyISVVUAPTWMKHJB-VXWIUBPCSA-N
XLogP3.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 165046553
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 154615112
(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate
CID 71672799
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
benzyl (3E)-hexa-3,5-dienoate
CID 101344578
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
CID 89185303
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid (CID 89031249) is 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid is C=C/C=C\C(=C)C/C=C\c1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is ISVVUAPTWMKHJB-VXWIUBPCSA-N. The full InChI is InChI=1S/C18H18F2O5S/c1-3-4-6-14(2)7-5-8-15-9-11-16(12-10-15)13-25-17(21)18(19,20)26(22,23)24/h3-6,8-12H,1-2,7,13H2,(H,22,23,24)/b6-4-,8-5-.
What are the key properties of 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 384.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).