4-amino-3-pentylbenzenesulfinic acid

C11H17NO2S — CID 174393262

IUPAC4-amino-3-pentylbenzenesulfinic acid
SMILESCCCCCc1cc(S(=O)O)ccc1N
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-9-8-10(15(13)14)6-7-11(9)12/h6-8H,2-5,12H2,1H3,(H,13,14)
InChIKeyFVMUIKDECFBFSE-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.58
Rot. Bonds5

About 4-amino-3-pentylbenzenesulfinic acid

4-amino-3-pentylbenzenesulfinic acid (PubChem CID 174393262) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-amino-3-pentylbenzenesulfinic acid.

Molecular Properties

Compound Name4-amino-3-pentylbenzenesulfinic acid
PubChem CID174393262
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-amino-3-pentylbenzenesulfinic acid
SMILESCCCCCc1cc(S(=O)O)ccc1N
InChIInChI=1S/C11H17NO2S/c1-2-3-4-5-9-8-10(15(13)14)6-7-11(9)12/h6-8H,2-5,12H2,1H3,(H,13,14)
InChIKeyFVMUIKDECFBFSE-UHFFFAOYSA-N
XLogP2.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-4-iodoaniline
CID 139793987
4-fluoro-2-heptylaniline
CID 67191637
4-(4-aminophenyl)-2-pentylaniline
CID 66665137
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
CID 22921098
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018
4-bromo-2-butylaniline
CID 23053370
4-amino-3-ethylbenzenesulfinate
CID 174393942
2-amino-4-(4-pentylphenyl)sulfinylphenol
CID 70533093
4-amino-3-butylbenzonitrile
CID 165437908
2-dodecylbenzenesulfinic acid
CID 15610301

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-pentylbenzenesulfinic acid?
The IUPAC name of 4-amino-3-pentylbenzenesulfinic acid (CID 174393262) is 4-amino-3-pentylbenzenesulfinic acid.
What is the SMILES notation for 4-amino-3-pentylbenzenesulfinic acid?
The canonical SMILES for 4-amino-3-pentylbenzenesulfinic acid is CCCCCc1cc(S(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-pentylbenzenesulfinic acid?
The InChIKey is FVMUIKDECFBFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-3-4-5-9-8-10(15(13)14)6-7-11(9)12/h6-8H,2-5,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-3-pentylbenzenesulfinic acid?
4-amino-3-pentylbenzenesulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-pentylbenzenesulfinic acid is sourced from PubChem (CID 174393262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).