formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)

C27H28N2O9S2 — CID 175244265

IUPACformaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)
SMILESC=O.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/2C13H13NO4S.CH2O/c2*15-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)19(16,17)18;1-2/h2*1-8,14-15H,9H2,(H,16,17,18);1H2
InChIKeyHZNZMJYDZLFIDP-UHFFFAOYSA-N
MW588.66 g/mol
LogP4.32
Rot. Bonds8

About formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)

formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid) (PubChem CID 175244265) has the molecular formula C27H28N2O9S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid).

Molecular Properties

Compound Nameformaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)
PubChem CID175244265
Molecular FormulaC27H28N2O9S2
Molecular Weight588.66 g/mol
Exact Mass588.12
IUPAC Nameformaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)
SMILESC=O.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1
InChIInChI=1S/2C13H13NO4S.CH2O/c2*15-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)19(16,17)18;1-2/h2*1-8,14-15H,9H2,(H,16,17,18);1H2
InChIKeyHZNZMJYDZLFIDP-UHFFFAOYSA-N
XLogP4.32
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589443
2-[[4-(4-methylphenyl)anilino]methyl]phenol
CID 122182729
5-[(2-hydroxyphenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717522
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
2-[[4-(2-chlorophenyl)anilino]methyl]phenol
CID 122182748
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
2-(2-hydroxyphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 80723230
3-[(2-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43715556
1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
ethyl N-[4-[(2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 43703912
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883

Frequently Asked Questions

What is the IUPAC name of formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)?
The IUPAC name of formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid) (CID 175244265) is formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid).
What is the SMILES notation for formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)?
The canonical SMILES for formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid) is C=O.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1.O=S(=O)(O)c1ccc(NCc2ccccc2O)cc1.
What is the InChIKey of formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)?
The InChIKey is HZNZMJYDZLFIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13NO4S.CH2O/c2*15-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)19(16,17)18;1-2/h2*1-8,14-15H,9H2,(H,16,17,18);1H2.
What are the key properties of formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)?
formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid) has a molecular weight of 588.66 g/mol, XLogP of 4.32, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid) is sourced from PubChem (CID 175244265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).