4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid

C17H19NO4S — CID 135909367

IUPAC4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid
SMILESO=S(O)CCCCOc1ccc(/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C17H19NO4S/c19-16-7-3-14(4-8-16)13-18-15-5-9-17(10-6-15)22-11-1-2-12-23(20)21/h3-10,13,19H,1-2,11-12H2,(H,20,21)/b18-13+
InChIKeyLUKUFQVQDPNTQM-QGOAFFKASA-N
MW333.41 g/mol
LogP3.52
Rot. Bonds8

About 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid

4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid (PubChem CID 135909367) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid
PubChem CID135909367
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid
SMILESO=S(O)CCCCOc1ccc(/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C17H19NO4S/c19-16-7-3-14(4-8-16)13-18-15-5-9-17(10-6-15)22-11-1-2-12-23(20)21/h3-10,13,19H,1-2,11-12H2,(H,20,21)/b18-13+
InChIKeyLUKUFQVQDPNTQM-QGOAFFKASA-N
XLogP3.52
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate
CID 171770387
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
1-[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]-N-[4-[5-[4-[[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]methylideneamino]phenoxy]pentoxy]phenyl]methanimine
CID 101153259
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid?
The IUPAC name of 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid (CID 135909367) is 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid.
What is the SMILES notation for 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid?
The canonical SMILES for 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid is O=S(O)CCCCOc1ccc(/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid?
The InChIKey is LUKUFQVQDPNTQM-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19NO4S/c19-16-7-3-14(4-8-16)13-18-15-5-9-17(10-6-15)22-11-1-2-12-23(20)21/h3-10,13,19H,1-2,11-12H2,(H,20,21)/b18-13+.
What are the key properties of 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid?
4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid has a molecular weight of 333.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid is sourced from PubChem (CID 135909367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).