4-(pentylamino)benzenesulfinic acid

C11H17NO2S — CID 68856281

IUPAC4-(pentylamino)benzenesulfinic acid
SMILESCCCCCNc1ccc(S(=O)O)cc1
InChIInChI=1S/C11H17NO2S/c1-2-3-4-9-12-10-5-7-11(8-6-10)15(13)14/h5-8,12H,2-4,9H2,1H3,(H,13,14)
InChIKeyNWMLRAYSLJCJFJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.87
Rot. Bonds6

About 4-(pentylamino)benzenesulfinic acid

4-(pentylamino)benzenesulfinic acid (PubChem CID 68856281) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(pentylamino)benzenesulfinic acid.

Molecular Properties

Compound Name4-(pentylamino)benzenesulfinic acid
PubChem CID68856281
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(pentylamino)benzenesulfinic acid
SMILESCCCCCNc1ccc(S(=O)O)cc1
InChIInChI=1S/C11H17NO2S/c1-2-3-4-9-12-10-5-7-11(8-6-10)15(13)14/h5-8,12H,2-4,9H2,1H3,(H,13,14)
InChIKeyNWMLRAYSLJCJFJ-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pentylamino)benzoate
CID 53422656
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
4-methyl-N-octylaniline
CID 11816856
4-fluoro-N-heptylaniline
CID 43129312
2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
CID 21318851
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-(nonadecylamino)benzaldehyde
CID 20556317
4-(decylamino)benzonitrile
CID 23349332
N-nonadecylaniline
CID 54509054
4-(4-methylanilino)butane-1-sulfinic acid
CID 143223899
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-ethyl-4-(hexylamino)benzamide
CID 43728484

Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)benzenesulfinic acid?
The IUPAC name of 4-(pentylamino)benzenesulfinic acid (CID 68856281) is 4-(pentylamino)benzenesulfinic acid.
What is the SMILES notation for 4-(pentylamino)benzenesulfinic acid?
The canonical SMILES for 4-(pentylamino)benzenesulfinic acid is CCCCCNc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-(pentylamino)benzenesulfinic acid?
The InChIKey is NWMLRAYSLJCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-3-4-9-12-10-5-7-11(8-6-10)15(13)14/h5-8,12H,2-4,9H2,1H3,(H,13,14).
What are the key properties of 4-(pentylamino)benzenesulfinic acid?
4-(pentylamino)benzenesulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)benzenesulfinic acid is sourced from PubChem (CID 68856281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).