benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

C18H9F27O12S3 — CID 173167982

IUPACbenzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.3C4HF9O3S/c7-4-2-1-3-5(8)6(4)9;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,7-9H;3*(H,14,15,16)
InChIKeyUZOSCBYPJMNLAB-UHFFFAOYSA-N
MW1026.41 g/mol
LogP7.70
Rot. Bonds9

About benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (PubChem CID 173167982) has the molecular formula C18H9F27O12S3 and a molecular weight of 1026.41 g/mol. Its IUPAC name is benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).

Molecular Properties

Compound Namebenzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
PubChem CID173167982
Molecular FormulaC18H9F27O12S3
Molecular Weight1026.41 g/mol
Exact Mass1025.88
IUPAC Namebenzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1cccc(O)c1O
InChIInChI=1S/C6H6O3.3C4HF9O3S/c7-4-2-1-3-5(8)6(4)9;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,7-9H;3*(H,14,15,16)
InChIKeyUZOSCBYPJMNLAB-UHFFFAOYSA-N
XLogP7.70
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.41
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The IUPAC name of benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (CID 173167982) is benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).
What is the SMILES notation for benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The canonical SMILES for benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The InChIKey is UZOSCBYPJMNLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.3C4HF9O3S/c7-4-2-1-3-5(8)6(4)9;3*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,7-9H;3*(H,14,15,16).
What are the key properties of benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) has a molecular weight of 1026.41 g/mol, XLogP of 7.70, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is sourced from PubChem (CID 173167982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).