2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran

C21H16NO6S- — CID 57205188

IUPAC2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
SMILESCOc1ccc(C(C(=O)O)N(c2ccc3oc4ccccc4c3c2)S(=O)[O-])cc1
InChIInChI=1S/C21H17NO6S/c1-27-15-9-6-13(7-10-15)20(21(23)24)22(29(25)26)14-8-11-19-17(12-14)16-4-2-3-5-18(16)28-19/h2-12,20H,1H3,(H,23,24)(H,25,26)/p-1
InChIKeyAKDIYXDGVRSLNC-UHFFFAOYSA-M
MW410.43 g/mol
LogP4.02
Rot. Bonds6

About 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran

2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran (PubChem CID 57205188) has the molecular formula C21H16NO6S- and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran.

Molecular Properties

Compound Name2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
PubChem CID57205188
Molecular FormulaC21H16NO6S-
Molecular Weight410.43 g/mol
Exact Mass410.07
IUPAC Name2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran
SMILESCOc1ccc(C(C(=O)O)N(c2ccc3oc4ccccc4c3c2)S(=O)[O-])cc1
InChIInChI=1S/C21H17NO6S/c1-27-15-9-6-13(7-10-15)20(21(23)24)22(29(25)26)14-8-11-19-17(12-14)16-4-2-3-5-18(16)28-19/h2-12,20H,1H3,(H,23,24)(H,25,26)/p-1
InChIKeyAKDIYXDGVRSLNC-UHFFFAOYSA-M
XLogP4.02
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 57273596
2-[[1-carboxy-5-[naphthalen-1-yl(sulfinato)amino]pentyl]-sulfinatoamino]dibenzofuran
CID 57215711
2-[(2-carboxy-1-tritylsulfanylethyl)-sulfinatoamino]dibenzofuran
CID 69117137
2-[[1-carboxy-4-oxo-4-(thiophen-2-ylmethylamino)butyl]-sulfinatoamino]dibenzofuran
CID 57187007
2-(N-sulfinoanilino)dibenzofuran
CID 57088845
dibenzofuran-2-yl 3,5-dimethoxybenzoate
CID 4314506
dibenzofuran-2-yl hydrogen sulfite
CID 174423504
3-dibenzofuran-2-yloxybutanoic acid
CID 43536200
N,N-diphenyldibenzofuran-2-amine
CID 58038469
dibenzofuran-2-yl 3-methylbut-2-enoate
CID 30707785
dibenzofuran;methyl phenyl carbonate
CID 158446922
2-[(4-methoxybenzoyl)-methylamino]-2-phenylacetic acid
CID 14644560

Frequently Asked Questions

What is the IUPAC name of 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran?
The IUPAC name of 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran (CID 57205188) is 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran.
What is the SMILES notation for 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran?
The canonical SMILES for 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran is COc1ccc(C(C(=O)O)N(c2ccc3oc4ccccc4c3c2)S(=O)[O-])cc1.
What is the InChIKey of 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran?
The InChIKey is AKDIYXDGVRSLNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO6S/c1-27-15-9-6-13(7-10-15)20(21(23)24)22(29(25)26)14-8-11-19-17(12-14)16-4-2-3-5-18(16)28-19/h2-12,20H,1H3,(H,23,24)(H,25,26)/p-1.
What are the key properties of 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran?
2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran has a molecular weight of 410.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[carboxy-(4-methoxyphenyl)methyl]-sulfinatoamino]dibenzofuran is sourced from PubChem (CID 57205188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).