4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

C28H23FN2O7S2-2 — CID 68671845

IUPAC4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C28H25FN2O7S2/c1-18-4-8-20(9-5-18)30(39(33)34)26-14-12-22(16-24(26)28(32)37-3)38-23-13-15-27(25(29)17-23)31(40(35)36)21-10-6-19(2)7-11-21/h4-17H,1-3H3,(H,33,34)(H,35,36)/p-2
InChIKeyMLYPYTSFPWHMSG-UHFFFAOYSA-L
MW582.63 g/mol
LogP5.89
Rot. Bonds9

About 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene

4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (PubChem CID 68671845) has the molecular formula C28H23FN2O7S2-2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
PubChem CID68671845
Molecular FormulaC28H23FN2O7S2-2
Molecular Weight582.63 g/mol
Exact Mass582.09
IUPAC Name4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene
SMILESCOC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C28H25FN2O7S2/c1-18-4-8-20(9-5-18)30(39(33)34)26-14-12-22(16-24(26)28(32)37-3)38-23-13-15-27(25(29)17-23)31(40(35)36)21-10-6-19(2)7-11-21/h4-17H,1-3H3,(H,33,34)(H,35,36)/p-2
InChIKeyMLYPYTSFPWHMSG-UHFFFAOYSA-L
XLogP5.89
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The IUPAC name of 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene (CID 68671845) is 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene.
What is the SMILES notation for 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The canonical SMILES for 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is COC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
The InChIKey is MLYPYTSFPWHMSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H25FN2O7S2/c1-18-4-8-20(9-5-18)30(39(33)34)26-14-12-22(16-24(26)28(32)37-3)38-23-13-15-27(25(29)17-23)31(40(35)36)21-10-6-19(2)7-11-21/h4-17H,1-3H3,(H,33,34)(H,35,36)/p-2.
What are the key properties of 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene?
4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene has a molecular weight of 582.63 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methyl-N-sulfinatoanilino)phenoxy]-2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)benzene is sourced from PubChem (CID 68671845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).