2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran

C34H26NO5S2- — CID 69117137

IUPAC2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
SMILESO=C(O)CC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-]
InChIInChI=1S/C34H27NO5S2/c36-33(37)23-32(35(42(38)39)27-20-21-31-29(22-27)28-18-10-11-19-30(28)40-31)41-34(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22,32H,23H2,(H,36,37)(H,38,39)/p-1
InChIKeyUMVPXHUJIZORDM-UHFFFAOYSA-M
MW592.72 g/mol
LogP7.71
Rot. Bonds10

About 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran

2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran (PubChem CID 69117137) has the molecular formula C34H26NO5S2- and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran.

Molecular Properties

Compound Name2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
PubChem CID69117137
Molecular FormulaC34H26NO5S2-
Molecular Weight592.72 g/mol
Exact Mass592.13
IUPAC Name2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
SMILESO=C(O)CC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-]
InChIInChI=1S/C34H27NO5S2/c36-33(37)23-32(35(42(38)39)27-20-21-31-29(22-27)28-18-10-11-19-30(28)40-31)41-34(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22,32H,23H2,(H,36,37)(H,38,39)/p-1
InChIKeyUMVPXHUJIZORDM-UHFFFAOYSA-M
XLogP7.71
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(1-carboxy-2-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 57273596
2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
CID 57205188
2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
CID 57187007
2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
CID 57215711
2-(N-sulfinoanilino)dibenzofuran
CID 57088845
3-dibenzofuran-2-yloxybutanoic acid
CID 43536200
N,N-diphenyldibenzofuran-2-amine
CID 58038469
(2S)-2-(dibenzofuran-2-ylsulfonylamino)butanedioic acid
CID 141017674
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran?
The IUPAC name of 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran (CID 69117137) is 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran.
What is the SMILES notation for 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran?
The canonical SMILES for 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran is O=C(O)CC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccc2oc3ccccc3c2c1)S(=O)[O-].
What is the InChIKey of 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran?
The InChIKey is UMVPXHUJIZORDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27NO5S2/c36-33(37)23-32(35(42(38)39)27-20-21-31-29(22-27)28-18-10-11-19-30(28)40-31)41-34(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-22,32H,23H2,(H,36,37)(H,38,39)/p-1.
What are the key properties of 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran?
2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran has a molecular weight of 592.72 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran is sourced from PubChem (CID 69117137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).