2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene

C27H21FN2O7S2-2 — CID 68672075

IUPAC2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(F)cc2Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)S(=O)[O-])cc1
InChIInChI=1S/C27H23FN2O7S2/c1-17-3-8-20(9-4-17)29(38(33)34)24-14-12-22(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30(39(35)36)21-10-5-18(2)6-11-21/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyFBEGJBIOTFANGG-UHFFFAOYSA-L
MW568.60 g/mol
LogP5.80
Rot. Bonds9

About 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene

2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68672075) has the molecular formula C27H21FN2O7S2-2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68672075
Molecular FormulaC27H21FN2O7S2-2
Molecular Weight568.60 g/mol
Exact Mass568.08
IUPAC Name2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCc1ccc(N(c2ccc(F)cc2Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)S(=O)[O-])cc1
InChIInChI=1S/C27H23FN2O7S2/c1-17-3-8-20(9-4-17)29(38(33)34)24-14-12-22(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30(39(35)36)21-10-5-18(2)6-11-21/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2
InChIKeyFBEGJBIOTFANGG-UHFFFAOYSA-L
XLogP5.80
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68672075) is 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene is Cc1ccc(N(c2ccc(F)cc2Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(=O)O)c2)S(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is FBEGJBIOTFANGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H23FN2O7S2/c1-17-3-8-20(9-4-17)29(38(33)34)24-14-12-22(16-23(24)27(31)32)37-26-15-19(28)7-13-25(26)30(39(35)36)21-10-5-18(2)6-11-21/h3-16H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-2.
What are the key properties of 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene?
2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 568.60 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[5-fluoro-2-(4-methyl-N-sulfinatoanilino)phenoxy]-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68672075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).