2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene

C28H21F3N2O7S2-2 — CID 68671926

IUPAC2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(F)(F)F)c3)cc2C(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C28H23F3N2O7S2/c1-17-3-7-19(8-4-17)32(41(36)37)25-13-11-21(15-23(25)27(34)35)40-22-12-14-26(24(16-22)28(29,30)31)33(42(38)39)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,34,35)(H,36,37)(H,38,39)/p-2
InChIKeyQEQFMMWNPBTLEK-UHFFFAOYSA-L
MW618.61 g/mol
LogP6.68
Rot. Bonds9

About 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene

2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene (PubChem CID 68671926) has the molecular formula C28H21F3N2O7S2-2 and a molecular weight of 618.61 g/mol. Its IUPAC name is 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene
PubChem CID68671926
Molecular FormulaC28H21F3N2O7S2-2
Molecular Weight618.61 g/mol
Exact Mass618.08
IUPAC Name2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(F)(F)F)c3)cc2C(=O)O)S(=O)[O-])cc1
InChIInChI=1S/C28H23F3N2O7S2/c1-17-3-7-19(8-4-17)32(41(36)37)25-13-11-21(15-23(25)27(34)35)40-22-12-14-26(24(16-22)28(29,30)31)33(42(38)39)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,34,35)(H,36,37)(H,38,39)/p-2
InChIKeyQEQFMMWNPBTLEK-UHFFFAOYSA-L
XLogP6.68
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 56.68
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-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene (CID 68671926) is 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene is Cc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)S(=O)[O-])c(C(F)(F)F)c3)cc2C(=O)O)S(=O)[O-])cc1.
What is the InChIKey of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is QEQFMMWNPBTLEK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H23F3N2O7S2/c1-17-3-7-19(8-4-17)32(41(36)37)25-13-11-21(15-23(25)27(34)35)40-22-12-14-26(24(16-22)28(29,30)31)33(42(38)39)20-9-5-18(2)6-10-20/h3-16H,1-2H3,(H,34,35)(H,36,37)(H,38,39)/p-2.
What are the key properties of 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 618.61 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 68671926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).