4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid

C17H21NO5S — CID 146476186

IUPAC4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid
SMILESNCC(O)COCc1cccc(Cc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C17H21NO5S/c18-10-16(19)12-23-11-15-3-1-2-14(9-15)8-13-4-6-17(7-5-13)24(20,21)22/h1-7,9,16,19H,8,10-12,18H2,(H,20,21,22)
InChIKeyOHMVZUALFXACIB-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.36
Rot. Bonds8

About 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid

4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid (PubChem CID 146476186) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid
PubChem CID146476186
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid
SMILESNCC(O)COCc1cccc(Cc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C17H21NO5S/c18-10-16(19)12-23-11-15-3-1-2-14(9-15)8-13-4-6-17(7-5-13)24(20,21)22/h1-7,9,16,19H,8,10-12,18H2,(H,20,21,22)
InChIKeyOHMVZUALFXACIB-UHFFFAOYSA-N
XLogP1.36
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(3,4-dimethylphenyl)methoxy]propan-2-ol
CID 102548255
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
benzenesulfonic acid;benzylbenzene
CID 18989090
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-[(3-bromophenyl)methoxy]-3-(methylamino)propan-2-ol
CID 82828408
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
4-[(5-hydroxy-3-pyridinyl)methyl]benzenesulfonic acid
CID 23270056
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482
CID 172760983
CID 172760983
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
1-(3-aminophenoxy)-3-[(3-bromophenyl)methoxy]propan-2-ol
CID 82804779
1-amino-3-(3-amino-2-hydroxypropoxy)propan-2-ol
CID 15323033

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid (CID 146476186) is 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid is NCC(O)COCc1cccc(Cc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid?
The InChIKey is OHMVZUALFXACIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c18-10-16(19)12-23-11-15-3-1-2-14(9-15)8-13-4-6-17(7-5-13)24(20,21)22/h1-7,9,16,19H,8,10-12,18H2,(H,20,21,22).
What are the key properties of 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid?
4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid has a molecular weight of 351.42 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-amino-2-hydroxypropoxy)methyl]phenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 146476186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).