4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol

C28H26O5S2 — CID 68776977

IUPAC4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccccc1)c1ccc(CCCCc2cccc(S(=O)(=O)c3ccc(O)cc3)c2)cc1
InChIInChI=1S/C28H26O5S2/c29-24-15-19-27(20-16-24)35(32,33)28-12-6-9-23(21-28)8-5-4-7-22-13-17-26(18-14-22)34(30,31)25-10-2-1-3-11-25/h1-3,6,9-21,29H,4-5,7-8H2
InChIKeyMHCAMHDPTFOYAN-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.62
Rot. Bonds9

About 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol

4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol (PubChem CID 68776977) has the molecular formula C28H26O5S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
PubChem CID68776977
Molecular FormulaC28H26O5S2
Molecular Weight506.65 g/mol
Exact Mass506.12
IUPAC Name4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccccc1)c1ccc(CCCCc2cccc(S(=O)(=O)c3ccc(O)cc3)c2)cc1
InChIInChI=1S/C28H26O5S2/c29-24-15-19-27(20-16-24)35(32,33)28-12-6-9-23(21-28)8-5-4-7-22-13-17-26(18-14-22)34(30,31)25-10-2-1-3-11-25/h1-3,6,9-21,29H,4-5,7-8H2
InChIKeyMHCAMHDPTFOYAN-UHFFFAOYSA-N
XLogP5.62
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol 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

3-(3-phenylpropyl)benzenesulfonyl chloride
CID 55128748
4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
CID 122422881
4-(3-methylphenyl)sulfonylphenol
CID 19739466
CID 70636806
CID 70636806
1-(benzenesulfonyl)-3-(ethoxymethyl)benzene
CID 134455223
4-hydroxy-N-(2-phenylethylsulfonyl)benzenesulfonamide
CID 167906551
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 87701025
3-(10,10,10-trifluorodecyl)benzenesulfonic acid
CID 151183417

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol?
The IUPAC name of 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol (CID 68776977) is 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol?
The canonical SMILES for 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol is O=S(=O)(c1ccccc1)c1ccc(CCCCc2cccc(S(=O)(=O)c3ccc(O)cc3)c2)cc1.
What is the InChIKey of 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol?
The InChIKey is MHCAMHDPTFOYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5S2/c29-24-15-19-27(20-16-24)35(32,33)28-12-6-9-23(21-28)8-5-4-7-22-13-17-26(18-14-22)34(30,31)25-10-2-1-3-11-25/h1-3,6,9-21,29H,4-5,7-8H2.
What are the key properties of 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol?
4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol has a molecular weight of 506.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol is sourced from PubChem (CID 68776977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).