1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid

C12H14F2O6S — CID 155323469

IUPAC1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
SMILESCc1cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc(C)c1O
InChIInChI=1S/C12H14F2O6S/c1-6-4-9(5-7(2)10(6)15)11(16)20-8(3)12(13,14)21(17,18)19/h4-5,8,15H,1-3H3,(H,17,18,19)
InChIKeyIXWZUWAZLYHWEN-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.03
Rot. Bonds4

About 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid

1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 155323469) has the molecular formula C12H14F2O6S and a molecular weight of 324.30 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID155323469
Molecular FormulaC12H14F2O6S
Molecular Weight324.30 g/mol
Exact Mass324.05
IUPAC Name1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid
SMILESCc1cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc(C)c1O
InChIInChI=1S/C12H14F2O6S/c1-6-4-9(5-7(2)10(6)15)11(16)20-8(3)12(13,14)21(17,18)19/h4-5,8,15H,1-3H3,(H,17,18,19)
InChIKeyIXWZUWAZLYHWEN-UHFFFAOYSA-N
XLogP2.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 88865237
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 89106008
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
CID 88632625
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoic acid
CID 22263444
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid (CID 155323469) is 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid is Cc1cc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc(C)c1O.
What is the InChIKey of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is IXWZUWAZLYHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6S/c1-6-4-9(5-7(2)10(6)15)11(16)20-8(3)12(13,14)21(17,18)19/h4-5,8,15H,1-3H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid?
1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 324.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-hydroxy-3,5-dimethylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 155323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).