3-(4-aminophenyl)propane-1-sulfinic acid

C9H13NO2S — CID 91622863

IUPAC3-(4-aminophenyl)propane-1-sulfinic acid
SMILESNc1ccc(CCCS(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c10-9-5-3-8(4-6-9)2-1-7-13(11)12/h3-6H,1-2,7,10H2,(H,11,12)
InChIKeyHQMAXDZUUQOTGR-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.42
Rot. Bonds4

About 3-(4-aminophenyl)propane-1-sulfinic acid

3-(4-aminophenyl)propane-1-sulfinic acid (PubChem CID 91622863) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(4-aminophenyl)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)propane-1-sulfinic acid
PubChem CID91622863
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(4-aminophenyl)propane-1-sulfinic acid
SMILESNc1ccc(CCCS(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c10-9-5-3-8(4-6-9)2-1-7-13(11)12/h3-6H,1-2,7,10H2,(H,11,12)
InChIKeyHQMAXDZUUQOTGR-UHFFFAOYSA-N
XLogP1.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3-phenylpropylsulfinyl)aniline
CID 61369035
3-(4-aminophenyl)propyl-hydroxy-oxophosphanium
CID 67480214
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
4-(3-chloropropyl)aniline
CID 11805171
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
CID 174406103
1,1-bis[2-(4-aminophenyl)ethyl]urea
CID 141311384
(4-butylphenyl)methanesulfinic acid
CID 174371438
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)propane-1-sulfinic acid?
The IUPAC name of 3-(4-aminophenyl)propane-1-sulfinic acid (CID 91622863) is 3-(4-aminophenyl)propane-1-sulfinic acid.
What is the SMILES notation for 3-(4-aminophenyl)propane-1-sulfinic acid?
The canonical SMILES for 3-(4-aminophenyl)propane-1-sulfinic acid is Nc1ccc(CCCS(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)propane-1-sulfinic acid?
The InChIKey is HQMAXDZUUQOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-9-5-3-8(4-6-9)2-1-7-13(11)12/h3-6H,1-2,7,10H2,(H,11,12).
What are the key properties of 3-(4-aminophenyl)propane-1-sulfinic acid?
3-(4-aminophenyl)propane-1-sulfinic acid has a molecular weight of 199.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)propane-1-sulfinic acid is sourced from PubChem (CID 91622863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).