1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid

C28H17F6NO5S — CID 151996868

IUPAC1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)cc2c(c1-c1ccc(Oc3cncc(F)c3)c3c1[C@H](O)C(F)(F)C3)Cc1ccccc1-2
InChIInChI=1S/C28H17F6NO5S/c29-14-8-15(12-35-11-14)40-22-6-5-17(24-20(22)10-27(30,31)26(24)36)23-19-7-13-3-1-2-4-16(13)18(19)9-21(28(32,33)34)25(23)41(37,38)39/h1-6,8-9,11-12,26,36H,7,10H2,(H,37,38,39)/t26-/m0/s1
InChIKeyUFWALRGEIOMWOG-SANMLTNESA-N
MW593.50 g/mol
LogP6.74
Rot. Bonds4

About 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid

1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid (PubChem CID 151996868) has the molecular formula C28H17F6NO5S and a molecular weight of 593.50 g/mol. Its IUPAC name is 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid
PubChem CID151996868
Molecular FormulaC28H17F6NO5S
Molecular Weight593.50 g/mol
Exact Mass593.07
IUPAC Name1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)cc2c(c1-c1ccc(Oc3cncc(F)c3)c3c1[C@H](O)C(F)(F)C3)Cc1ccccc1-2
InChIInChI=1S/C28H17F6NO5S/c29-14-8-15(12-35-11-14)40-22-6-5-17(24-20(22)10-27(30,31)26(24)36)23-19-7-13-3-1-2-4-16(13)18(19)9-21(28(32,33)34)25(23)41(37,38)39/h1-6,8-9,11-12,26,36H,7,10H2,(H,37,38,39)/t26-/m0/s1
InChIKeyUFWALRGEIOMWOG-SANMLTNESA-N
XLogP6.74
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 56.74
H-Bond Donors ≤ 52
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 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid?
The IUPAC name of 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid (CID 151996868) is 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid is O=S(=O)(O)c1c(C(F)(F)F)cc2c(c1-c1ccc(Oc3cncc(F)c3)c3c1[C@H](O)C(F)(F)C3)Cc1ccccc1-2.
What is the InChIKey of 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid?
The InChIKey is UFWALRGEIOMWOG-SANMLTNESA-N. The full InChI is InChI=1S/C28H17F6NO5S/c29-14-8-15(12-35-11-14)40-22-6-5-17(24-20(22)10-27(30,31)26(24)36)23-19-7-13-3-1-2-4-16(13)18(19)9-21(28(32,33)34)25(23)41(37,38)39/h1-6,8-9,11-12,26,36H,7,10H2,(H,37,38,39)/t26-/m0/s1.
What are the key properties of 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid?
1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid has a molecular weight of 593.50 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,2-difluoro-7-[(5-fluoro-3-pyridinyl)oxy]-3-hydroxy-1,3-dihydroinden-4-yl]-3-(trifluoromethyl)-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 151996868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).