[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate

C23H24O4S — CID 87298411

IUPAC[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
SMILESCCC(C)(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-3-23(2,26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)27-28(24,25)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3
InChIKeyQKLSTDFQLGSXFJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.30
Rot. Bonds8

About [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate

[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate (PubChem CID 87298411) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
PubChem CID87298411
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate
SMILESCCC(C)(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24O4S/c1-3-23(2,26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)27-28(24,25)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3
InChIKeyQKLSTDFQLGSXFJ-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
1-bromo-4-(2-phenylbutan-2-yloxymethyl)benzene
CID 5105675
[4-(1-phenylmethoxyethyl)phenyl] benzenesulfonate
CID 87298537
1-O-benzyl 4-O-methyl 2-amino-2-[4-(benzenesulfonyloxy)phenyl]butanedioate
CID 87297605
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
1-chloro-4-[4-(2-phenylbutan-2-yloxymethyl)phenyl]benzene
CID 59036889
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate (CID 87298411) is [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate is CCC(C)(OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate?
The InChIKey is QKLSTDFQLGSXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-3-23(2,26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)27-28(24,25)22-12-8-5-9-13-22/h4-17H,3,18H2,1-2H3.
What are the key properties of [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate?
[4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylmethoxybutan-2-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 87298411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).