About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid (PubChem CID 175012912) has the molecular formula C20H20FNO9S3
and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid.
Molecular Properties
| Compound Name | 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid |
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| PubChem CID | 175012912 |
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| Molecular Formula | C20H20FNO9S3 |
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| Molecular Weight | 533.58 g/mol |
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| Exact Mass | 533.03 |
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| IUPAC Name | 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid |
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| SMILES | CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.O=S(=O)(O)NS(=O)(=O)O |
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| InChI | InChI=1S/C20H17FO3S.H3NO6S2/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;2-8(3,4)1-9(5,6)7/h3-10H,11H2,1-2H3,(H,22,23);1H,(H,2,3,4)(H,5,6,7)/b17-9-; |
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| InChIKey | DYHDZLIJSILXLC-WPTDRQDKSA-N |
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| XLogP | 2.55 |
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| TPSA | 175.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid (CID 175012912) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.O=S(=O)(O)NS(=O)(=O)O.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid?
The InChIKey is DYHDZLIJSILXLC-WPTDRQDKSA-N. The full InChI is InChI=1S/C20H17FO3S.H3NO6S2/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;2-8(3,4)1-9(5,6)7/h3-10H,11H2,1-2H3,(H,22,23);1H,(H,2,3,4)(H,5,6,7)/b17-9-;.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid has a molecular weight of 533.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid is sourced from PubChem (CID 175012912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).