1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid

C15H16F2O7S — CID 170225248

IUPAC1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCCCC(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H16F2O7S/c1-10(2)13(18)24-12-6-4-11(5-7-12)14(19)23-9-3-8-15(16,17)25(20,21)22/h4-7H,1,3,8-9H2,2H3,(H,20,21,22)
InChIKeyKFZUSIBIRVRHGR-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.59
Rot. Bonds8

About 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid

1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid (PubChem CID 170225248) has the molecular formula C15H16F2O7S and a molecular weight of 378.35 g/mol. Its IUPAC name is 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
PubChem CID170225248
Molecular FormulaC15H16F2O7S
Molecular Weight378.35 g/mol
Exact Mass378.06
IUPAC Name1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCCCC(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C15H16F2O7S/c1-10(2)13(18)24-12-6-4-11(5-7-12)14(19)23-9-3-8-15(16,17)25(20,21)22/h4-7H,1,3,8-9H2,2H3,(H,20,21,22)
InChIKeyKFZUSIBIRVRHGR-UHFFFAOYSA-N
XLogP2.59
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
1,1-difluoro-2-[2-[1-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 163698705
6-prop-2-enoyloxyhex-3-enyl 4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]benzoate
CID 123161825
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
butyl 4-(trifluoromethoxy)benzoate
CID 113220950

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid (CID 170225248) is 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc(C(=O)OCCCC(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid?
The InChIKey is KFZUSIBIRVRHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O7S/c1-10(2)13(18)24-12-6-4-11(5-7-12)14(19)23-9-3-8-15(16,17)25(20,21)22/h4-7H,1,3,8-9H2,2H3,(H,20,21,22).
What are the key properties of 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid?
1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid has a molecular weight of 378.35 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 170225248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).