3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid

C16H16N2O7S2 — CID 54139904

IUPAC3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid
SMILESCC(=O)Nc1cc(S(=O)O)ccc1Oc1ccc(S(=O)O)cc1NC(C)=O
InChIInChI=1S/C16H16N2O7S2/c1-9(19)17-13-7-11(26(21)22)3-5-15(13)25-16-6-4-12(27(23)24)8-14(16)18-10(2)20/h3-8H,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyOAJCVPFMGCQJME-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.56
Rot. Bonds6

About 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid

3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid (PubChem CID 54139904) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid.

Molecular Properties

Compound Name3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid
PubChem CID54139904
Molecular FormulaC16H16N2O7S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid
SMILESCC(=O)Nc1cc(S(=O)O)ccc1Oc1ccc(S(=O)O)cc1NC(C)=O
InChIInChI=1S/C16H16N2O7S2/c1-9(19)17-13-7-11(26(21)22)3-5-15(13)25-16-6-4-12(27(23)24)8-14(16)18-10(2)20/h3-8H,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChIKeyOAJCVPFMGCQJME-UHFFFAOYSA-N
XLogP2.56
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
4-acetamido-2,5-dimethoxybenzenesulfinic acid
CID 102438502
sodium;4-acetamidobenzenesulfinic acid;hydride
CID 173018720
4-(4-acetamidophenyl)benzenesulfinic acid
CID 154266500
3-carbamoyl-4-methoxybenzenesulfinic acid
CID 130538060
N-[2-amino-5-(4-cyanophenyl)sulfinylphenyl]acetamide
CID 70626395
5-acetamido-2-methoxybenzenesulfinic acid
CID 23466770
CID 170738774
CID 170738774
N-(5-iodo-2-methoxyphenyl)acetamide
CID 11737859
N-[2-methoxy-5-(methylamino)phenyl]acetamide
CID 82649039
3-formyl-4-methoxybenzenesulfinic acid
CID 138566967
2-acetamido-5-chlorobenzenesulfinic acid
CID 11356734

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid?
The IUPAC name of 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid (CID 54139904) is 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid.
What is the SMILES notation for 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid?
The canonical SMILES for 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid is CC(=O)Nc1cc(S(=O)O)ccc1Oc1ccc(S(=O)O)cc1NC(C)=O.
What is the InChIKey of 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid?
The InChIKey is OAJCVPFMGCQJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S2/c1-9(19)17-13-7-11(26(21)22)3-5-15(13)25-16-6-4-12(27(23)24)8-14(16)18-10(2)20/h3-8H,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid?
3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid has a molecular weight of 412.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(2-acetamido-4-sulfinophenoxy)benzenesulfinic acid is sourced from PubChem (CID 54139904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).