[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid

C29H21ClF4N2O2S — CID 174544380

IUPAC[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(Cc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C29H21ClF4N2O2S/c30-23-12-11-22(26(31)15-23)16-36-28(24-5-2-6-25(27(24)35-36)29(32,33)34)21-4-1-3-20(14-21)13-18-7-9-19(10-8-18)17-39(37)38/h1-12,14-15H,13,16-17H2,(H,37,38)
InChIKeySLHCFNWPBYYHKO-UHFFFAOYSA-N
MW573.01 g/mol
LogP7.88
Rot. Bonds7

About [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid

[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid (PubChem CID 174544380) has the molecular formula C29H21ClF4N2O2S and a molecular weight of 573.01 g/mol. Its IUPAC name is [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid
PubChem CID174544380
Molecular FormulaC29H21ClF4N2O2S
Molecular Weight573.01 g/mol
Exact Mass572.09
IUPAC Name[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(Cc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C29H21ClF4N2O2S/c30-23-12-11-22(26(31)15-23)16-36-28(24-5-2-6-25(27(24)35-36)29(32,33)34)21-4-1-3-20(14-21)13-18-7-9-19(10-8-18)17-39(37)38/h1-12,14-15H,13,16-17H2,(H,37,38)
InChIKeySLHCFNWPBYYHKO-UHFFFAOYSA-N
XLogP7.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid (CID 174544380) is [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(Cc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(Cl)cc3F)c2)cc1.
What is the InChIKey of [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid?
The InChIKey is SLHCFNWPBYYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF4N2O2S/c30-23-12-11-22(26(31)15-23)16-36-28(24-5-2-6-25(27(24)35-36)29(32,33)34)21-4-1-3-20(14-21)13-18-7-9-19(10-8-18)17-39(37)38/h1-12,14-15H,13,16-17H2,(H,37,38).
What are the key properties of [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid?
[4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid has a molecular weight of 573.01 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174544380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).