7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid

C21H25NO6S2 — CID 21156524

IUPAC7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid
SMILESCCC(C)N(C(C)CC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C21H25NO6S2/c1-5-13(3)22(14(4)6-2)29(24,25)15-7-9-17-18-10-8-16(30(26,27)28)12-20(18)21(23)19(17)11-15/h7-14H,5-6H2,1-4H3,(H,26,27,28)
InChIKeyXVBPKUQKUICEMB-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.73
Rot. Bonds7

About 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid

7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid (PubChem CID 21156524) has the molecular formula C21H25NO6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid.

Molecular Properties

Compound Name7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid
PubChem CID21156524
Molecular FormulaC21H25NO6S2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Name7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid
SMILESCCC(C)N(C(C)CC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C21H25NO6S2/c1-5-13(3)22(14(4)6-2)29(24,25)15-7-9-17-18-10-8-16(30(26,27)28)12-20(18)21(23)19(17)11-15/h7-14H,5-6H2,1-4H3,(H,26,27,28)
InChIKeyXVBPKUQKUICEMB-UHFFFAOYSA-N
XLogP3.73
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid?
The IUPAC name of 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid (CID 21156524) is 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid.
What is the SMILES notation for 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid?
The canonical SMILES for 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid is CCC(C)N(C(C)CC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid?
The InChIKey is XVBPKUQKUICEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S2/c1-5-13(3)22(14(4)6-2)29(24,25)15-7-9-17-18-10-8-16(30(26,27)28)12-20(18)21(23)19(17)11-15/h7-14H,5-6H2,1-4H3,(H,26,27,28).
What are the key properties of 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid?
7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid has a molecular weight of 451.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[di(butan-2-yl)sulfamoyl]-9-oxofluorene-2-sulfonic acid is sourced from PubChem (CID 21156524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).