4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid

C13H11ClN2O4S — CID 118560126

IUPAC4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid
SMILESO=C(Nc1ccc(S(=O)O)cc1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H11ClN2O4S/c14-8-1-6-12(17)11(7-8)16-13(18)15-9-2-4-10(5-3-9)21(19)20/h1-7,17H,(H,19,20)(H2,15,16,18)
InChIKeyJBKMYZAZSQKEAX-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.27
Rot. Bonds3

About 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid

4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid (PubChem CID 118560126) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid
PubChem CID118560126
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid
SMILESO=C(Nc1ccc(S(=O)O)cc1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H11ClN2O4S/c14-8-1-6-12(17)11(7-8)16-13(18)15-9-2-4-10(5-3-9)21(19)20/h1-7,17H,(H,19,20)(H2,15,16,18)
InChIKeyJBKMYZAZSQKEAX-UHFFFAOYSA-N
XLogP3.27
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-pyridin-4-ylurea
CID 108892711
1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894768
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
1-(5-chloro-2-hydroxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886378
3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560117
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)urea
CID 4577351
1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
N'-(5-chloro-2-hydroxyphenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508697
1-(4-amino-3-chlorophenyl)-3-(2,5-dichlorophenyl)urea
CID 82861443
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid (CID 118560126) is 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid is O=C(Nc1ccc(S(=O)O)cc1)Nc1cc(Cl)ccc1O.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid?
The InChIKey is JBKMYZAZSQKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-8-1-6-12(17)11(7-8)16-13(18)15-9-2-4-10(5-3-9)21(19)20/h1-7,17H,(H,19,20)(H2,15,16,18).
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid?
4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid has a molecular weight of 326.76 g/mol, XLogP of 3.27, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid is sourced from PubChem (CID 118560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).