2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid

C19H12F4O4S — CID 70688647

IUPAC2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc(S(=O)(=O)C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C19H12F4O4S/c20-14-3-6-16-12(8-13(9-18(24)25)17(16)10-14)7-11-1-4-15(5-2-11)28(26,27)19(21,22)23/h1-8,10H,9H2,(H,24,25)/b12-7+
InChIKeyKVRVIXVFNLNKSE-KPKJPENVSA-N
MW412.36 g/mol
LogP4.53
Rot. Bonds4

About 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid (PubChem CID 70688647) has the molecular formula C19H12F4O4S and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid
PubChem CID70688647
Molecular FormulaC19H12F4O4S
Molecular Weight412.36 g/mol
Exact Mass412.04
IUPAC Name2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid
SMILESO=C(O)CC1=C/C(=C\c2ccc(S(=O)(=O)C(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C19H12F4O4S/c20-14-3-6-16-12(8-13(9-18(24)25)17(16)10-14)7-11-1-4-15(5-2-11)28(26,27)19(21,22)23/h1-8,10H,9H2,(H,24,25)/b12-7+
InChIKeyKVRVIXVFNLNKSE-KPKJPENVSA-N
XLogP4.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid (CID 70688647) is 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid is O=C(O)CC1=C/C(=C\c2ccc(S(=O)(=O)C(F)(F)F)cc2)c2ccc(F)cc21.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid?
The InChIKey is KVRVIXVFNLNKSE-KPKJPENVSA-N. The full InChI is InChI=1S/C19H12F4O4S/c20-14-3-6-16-12(8-13(9-18(24)25)17(16)10-14)7-11-1-4-15(5-2-11)28(26,27)19(21,22)23/h1-8,10H,9H2,(H,24,25)/b12-7+.
What are the key properties of 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid has a molecular weight of 412.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[[4-(trifluoromethylsulfonyl)phenyl]methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 70688647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).