ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid

C20H19F5N2O2S — CID 169108611

IUPACethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2cccnc2Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F5N2O2S.C2H6/c19-28(20,21,22,23)15-9-7-14(8-10-15)25-17-16(2-1-11-24-17)12-3-5-13(6-4-12)18(26)27;1-2/h1-11H,(H,24,25)(H,26,27);1-2H3
InChIKeyKIPSAFAXXZDCLX-UHFFFAOYSA-N
MW446.44 g/mol
LogP7.87
Rot. Bonds5

About ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid

ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid (PubChem CID 169108611) has the molecular formula C20H19F5N2O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid
PubChem CID169108611
Molecular FormulaC20H19F5N2O2S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Nameethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2cccnc2Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F5N2O2S.C2H6/c19-28(20,21,22,23)15-9-7-14(8-10-15)25-17-16(2-1-11-24-17)12-3-5-13(6-4-12)18(26)27;1-2/h1-11H,(H,24,25)(H,26,27);1-2H3
InChIKeyKIPSAFAXXZDCLX-UHFFFAOYSA-N
XLogP7.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid?
The IUPAC name of ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid (CID 169108611) is ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid.
What is the SMILES notation for ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid?
The canonical SMILES for ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid is CC.O=C(O)c1ccc(-c2cccnc2Nc2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid?
The InChIKey is KIPSAFAXXZDCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2S.C2H6/c19-28(20,21,22,23)15-9-7-14(8-10-15)25-17-16(2-1-11-24-17)12-3-5-13(6-4-12)18(26)27;1-2/h1-11H,(H,24,25)(H,26,27);1-2H3.
What are the key properties of ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid?
ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid has a molecular weight of 446.44 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-[4-(pentafluoro-λ6-sulfanyl)anilino]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 169108611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).