[4-(3-hydroxybutylideneamino)phenyl] sulfite

C10H12NO4S- — CID 174836046

IUPAC[4-(3-hydroxybutylideneamino)phenyl] sulfite
SMILESCC(O)C/C=N/c1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-8(12)6-7-11-9-2-4-10(5-3-9)15-16(13)14/h2-5,7-8,12H,6H2,1H3,(H,13,14)/p-1/b11-7+
InChIKeyRAMDPBHIRLHXCP-YRNVUSSQSA-M
MW242.28 g/mol
LogP1.33
Rot. Bonds5

About [4-(3-hydroxybutylideneamino)phenyl] sulfite

[4-(3-hydroxybutylideneamino)phenyl] sulfite (PubChem CID 174836046) has the molecular formula C10H12NO4S- and a molecular weight of 242.28 g/mol. Its IUPAC name is [4-(3-hydroxybutylideneamino)phenyl] sulfite.

Molecular Properties

Compound Name[4-(3-hydroxybutylideneamino)phenyl] sulfite
PubChem CID174836046
Molecular FormulaC10H12NO4S-
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name[4-(3-hydroxybutylideneamino)phenyl] sulfite
SMILESCC(O)C/C=N/c1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-8(12)6-7-11-9-2-4-10(5-3-9)15-16(13)14/h2-5,7-8,12H,6H2,1H3,(H,13,14)/p-1/b11-7+
InChIKeyRAMDPBHIRLHXCP-YRNVUSSQSA-M
XLogP1.33
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) sulfite
CID 22003406
3-methyl-N-phenylbutan-1-imine
CID 14418149
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] sulfite
CID 91806069
[4-(trifluoromethoxy)phenyl] sulfite
CID 68538946
1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 67657979
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
2-(4-methoxyphenyl)iminoethanesulfonyl fluoride
CID 54377070
2-(4-methoxyphenyl)iminoacetate
CID 22600240
4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
CID 7584169
[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite
CID 137403485
2-(4-methoxyphenyl)iminoacetic acid
CID 21289850
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 136775481

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxybutylideneamino)phenyl] sulfite?
The IUPAC name of [4-(3-hydroxybutylideneamino)phenyl] sulfite (CID 174836046) is [4-(3-hydroxybutylideneamino)phenyl] sulfite.
What is the SMILES notation for [4-(3-hydroxybutylideneamino)phenyl] sulfite?
The canonical SMILES for [4-(3-hydroxybutylideneamino)phenyl] sulfite is CC(O)C/C=N/c1ccc(OS(=O)[O-])cc1.
What is the InChIKey of [4-(3-hydroxybutylideneamino)phenyl] sulfite?
The InChIKey is RAMDPBHIRLHXCP-YRNVUSSQSA-M. The full InChI is InChI=1S/C10H13NO4S/c1-8(12)6-7-11-9-2-4-10(5-3-9)15-16(13)14/h2-5,7-8,12H,6H2,1H3,(H,13,14)/p-1/b11-7+.
What are the key properties of [4-(3-hydroxybutylideneamino)phenyl] sulfite?
[4-(3-hydroxybutylideneamino)phenyl] sulfite has a molecular weight of 242.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxybutylideneamino)phenyl] sulfite is sourced from PubChem (CID 174836046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).