2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C16H10F5NO5S — CID 129070750

IUPAC2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C16H10F5NO5S/c17-15(18,19)14(16(20,21)28(24,25)26)27-13(23)8-5-6-10-9-3-1-2-4-11(9)22-12(10)7-8/h1-7,14,22H,(H,24,25,26)
InChIKeyAFHHLQHSCRWWRI-UHFFFAOYSA-N
MW423.32 g/mol
LogP3.89
Rot. Bonds4

About 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070750) has the molecular formula C16H10F5NO5S and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070750
Molecular FormulaC16H10F5NO5S
Molecular Weight423.32 g/mol
Exact Mass423.02
IUPAC Name2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C16H10F5NO5S/c17-15(18,19)14(16(20,21)28(24,25)26)27-13(23)8-5-6-10-9-3-1-2-4-11(9)22-12(10)7-8/h1-7,14,22H,(H,24,25,26)
InChIKeyAFHHLQHSCRWWRI-UHFFFAOYSA-N
XLogP3.89
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070750) is 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is AFHHLQHSCRWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO5S/c17-15(18,19)14(16(20,21)28(24,25)26)27-13(23)8-5-6-10-9-3-1-2-4-11(9)22-12(10)7-8/h1-7,14,22H,(H,24,25,26).
What are the key properties of 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 423.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-carbazole-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).