4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid

C15H5F17O6S — CID 71392583

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O
InChIInChI=1S/C15H5F17O6S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)39(36,37)38-4-1-2-5(7(34)35)6(33)3-4/h1-3,33H,(H,34,35)
InChIKeyKDZOBZCZHHPJGM-UHFFFAOYSA-N
MW636.23 g/mol
LogP5.77
Rot. Bonds10

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid (PubChem CID 71392583) has the molecular formula C15H5F17O6S and a molecular weight of 636.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
PubChem CID71392583
Molecular FormulaC15H5F17O6S
Molecular Weight636.23 g/mol
Exact Mass635.95
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O
InChIInChI=1S/C15H5F17O6S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)39(36,37)38-4-1-2-5(7(34)35)6(33)3-4/h1-3,33H,(H,34,35)
InChIKeyKDZOBZCZHHPJGM-UHFFFAOYSA-N
XLogP5.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
(4-methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 13168749
(4-bromophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 11385514
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15419132
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10815295
4-fluorosulfonyloxy-1-(4-fluorosulfonyloxy-2-hydroxybenzoyl)-2-hydroxybenzene
CID 170838858
(3,5-dichlorophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 162537534
(4-amino-3-hydroxyphenyl) trifluoromethanesulfonate
CID 145133323
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
4-(1,1,2,3,3,3-hexafluoropropoxy)-2-hydroxybenzoic acid
CID 22971768
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid (CID 71392583) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid is O=C(O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid?
The InChIKey is KDZOBZCZHHPJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F17O6S/c16-8(17,10(20,21)12(24,25)14(28,29)30)9(18,19)11(22,23)13(26,27)15(31,32)39(36,37)38-4-1-2-5(7(34)35)6(33)3-4/h1-3,33H,(H,34,35).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid has a molecular weight of 636.23 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid is sourced from PubChem (CID 71392583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).