4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid

C9H13NO3S — CID 174471887

IUPAC4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid
SMILESCC(CO)Nc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H13NO3S/c1-7(6-11)10-8-2-4-9(5-3-8)14(12)13/h2-5,7,10-11H,6H2,1H3,(H,12,13)
InChIKeyGJCDISFQGIMFHH-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.06
Rot. Bonds4

About 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid

4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid (PubChem CID 174471887) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid
PubChem CID174471887
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid
SMILESCC(CO)Nc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H13NO3S/c1-7(6-11)10-8-2-4-9(5-3-8)14(12)13/h2-5,7,10-11H,6H2,1H3,(H,12,13)
InChIKeyGJCDISFQGIMFHH-UHFFFAOYSA-N
XLogP1.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chloroanilino)propan-1-ol
CID 66929513
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
1-(1-hydroxypropan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111617573
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
2-[(6-amino-3-pyridinyl)amino]propan-1-ol
CID 43498943
sodium;4-acetamidobenzenesulfinic acid;hydride
CID 173018720
2-[4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819208
4-(pentylamino)benzenesulfinic acid
CID 68856281
4-(1-hydroxypropan-2-ylamino)pyridine-2-carboxylic acid
CID 63265091
(4S)-4-(4-methylanilino)pentan-1-ol
CID 94830686
2-(pyridin-3-ylamino)propan-1-ol
CID 166774410
2-[4-(aminomethyl)-3-methylanilino]propan-1-ol
CID 81273349

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid?
The IUPAC name of 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid (CID 174471887) is 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid?
The canonical SMILES for 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid is CC(CO)Nc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid?
The InChIKey is GJCDISFQGIMFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(6-11)10-8-2-4-9(5-3-8)14(12)13/h2-5,7,10-11H,6H2,1H3,(H,12,13).
What are the key properties of 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid?
4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid has a molecular weight of 215.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid is sourced from PubChem (CID 174471887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).