10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid

C20H17F3O7S — CID 121444724

IUPAC10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc2c1cc(O)c1cccc(S(=O)(=O)O)c12)C(F)(F)F
InChIInChI=1S/C20H17F3O7S/c1-19(26,20(21,22)23)8-9-30-18(25)12-5-2-4-11-14(12)10-15(24)13-6-3-7-16(17(11)13)31(27,28)29/h2-7,10,24,26H,8-9H2,1H3,(H,27,28,29)
InChIKeyOGIRUSASKOBOEJ-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.81
Rot. Bonds5

About 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid

10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid (PubChem CID 121444724) has the molecular formula C20H17F3O7S and a molecular weight of 458.41 g/mol. Its IUPAC name is 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid.

Molecular Properties

Compound Name10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
PubChem CID121444724
Molecular FormulaC20H17F3O7S
Molecular Weight458.41 g/mol
Exact Mass458.06
IUPAC Name10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc2c1cc(O)c1cccc(S(=O)(=O)O)c12)C(F)(F)F
InChIInChI=1S/C20H17F3O7S/c1-19(26,20(21,22)23)8-9-30-18(25)12-5-2-4-11-14(12)10-15(24)13-6-3-7-16(17(11)13)31(27,28)29/h2-7,10,24,26H,8-9H2,1H3,(H,27,28,29)
InChIKeyOGIRUSASKOBOEJ-UHFFFAOYSA-N
XLogP3.81
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The IUPAC name of 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid (CID 121444724) is 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid.
What is the SMILES notation for 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The canonical SMILES for 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid is CC(O)(CCOC(=O)c1cccc2c1cc(O)c1cccc(S(=O)(=O)O)c12)C(F)(F)F.
What is the InChIKey of 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The InChIKey is OGIRUSASKOBOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O7S/c1-19(26,20(21,22)23)8-9-30-18(25)12-5-2-4-11-14(12)10-15(24)13-6-3-7-16(17(11)13)31(27,28)29/h2-7,10,24,26H,8-9H2,1H3,(H,27,28,29).
What are the key properties of 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid has a molecular weight of 458.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid is sourced from PubChem (CID 121444724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).