3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid

C22H30O4S — CID 123551938

IUPAC3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid
SMILESCCC(C)CC(c1ccc(OCc2cccc(S(=O)(=O)O)c2)cc1)C(C)C
InChIInChI=1S/C22H30O4S/c1-5-17(4)13-22(16(2)3)19-9-11-20(12-10-19)26-15-18-7-6-8-21(14-18)27(23,24)25/h6-12,14,16-17,22H,5,13,15H2,1-4H3,(H,23,24,25)
InChIKeyNDUKYLZYMDMPKL-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.69
Rot. Bonds9

About 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid

3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid (PubChem CID 123551938) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid
PubChem CID123551938
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid
SMILESCCC(C)CC(c1ccc(OCc2cccc(S(=O)(=O)O)c2)cc1)C(C)C
InChIInChI=1S/C22H30O4S/c1-5-17(4)13-22(16(2)3)19-9-11-20(12-10-19)26-15-18-7-6-8-21(14-18)27(23,24)25/h6-12,14,16-17,22H,5,13,15H2,1-4H3,(H,23,24,25)
InChIKeyNDUKYLZYMDMPKL-UHFFFAOYSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
3-[(4-propan-2-ylphenoxy)methyl]benzohydrazide
CID 840752
1-[4-[(3-morpholin-4-ylsulfonylphenyl)methoxy]phenyl]propan-1-one
CID 7542694
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-nonylbenzenesulfonic acid
CID 14941614
1-(3-methyl-1-propan-2-yloxybutan-2-yl)-4-phenylmethoxybenzene
CID 58499092
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
3-amino-4-[4-[(3-chlorophenyl)methoxy]phenyl]pentanamide
CID 67730836
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
CID 45396817

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid (CID 123551938) is 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid is CCC(C)CC(c1ccc(OCc2cccc(S(=O)(=O)O)c2)cc1)C(C)C.
What is the InChIKey of 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid?
The InChIKey is NDUKYLZYMDMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-5-17(4)13-22(16(2)3)19-9-11-20(12-10-19)26-15-18-7-6-8-21(14-18)27(23,24)25/h6-12,14,16-17,22H,5,13,15H2,1-4H3,(H,23,24,25).
What are the key properties of 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid?
3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid has a molecular weight of 390.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylheptan-3-yl)phenoxy]methyl]benzenesulfonic acid is sourced from PubChem (CID 123551938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).