4-(5-phenylhexan-3-yl)benzenesulfonic acid

C18H22O3S — CID 18731128

IUPAC4-(5-phenylhexan-3-yl)benzenesulfonic acid
SMILESCCC(CC(C)c1ccccc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O3S/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(19,20)21/h4-12,14-15H,3,13H2,1-2H3,(H,19,20,21)
InChIKeyBMBCGUMUUCTREM-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.62
Rot. Bonds6

About 4-(5-phenylhexan-3-yl)benzenesulfonic acid

4-(5-phenylhexan-3-yl)benzenesulfonic acid (PubChem CID 18731128) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-(5-phenylhexan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-phenylhexan-3-yl)benzenesulfonic acid
PubChem CID18731128
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name4-(5-phenylhexan-3-yl)benzenesulfonic acid
SMILESCCC(CC(C)c1ccccc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O3S/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(19,20)21/h4-12,14-15H,3,13H2,1-2H3,(H,19,20,21)
InChIKeyBMBCGUMUUCTREM-UHFFFAOYSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-phenylhexan-3-yl)benzenesulfonic acid 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

magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
N-(iminomethylidene)-4-(4-phenylhexan-2-yl)benzenesulfonamide
CID 177097702
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
sodium 4-[4-(4-phenylhexan-2-yl)phenoxy]butane-1-sulfonate
CID 20717984
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
CID 158207148
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylhexan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-phenylhexan-3-yl)benzenesulfonic acid (CID 18731128) is 4-(5-phenylhexan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-phenylhexan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-phenylhexan-3-yl)benzenesulfonic acid is CCC(CC(C)c1ccccc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(5-phenylhexan-3-yl)benzenesulfonic acid?
The InChIKey is BMBCGUMUUCTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-3-15(13-14(2)16-7-5-4-6-8-16)17-9-11-18(12-10-17)22(19,20)21/h4-12,14-15H,3,13H2,1-2H3,(H,19,20,21).
What are the key properties of 4-(5-phenylhexan-3-yl)benzenesulfonic acid?
4-(5-phenylhexan-3-yl)benzenesulfonic acid has a molecular weight of 318.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylhexan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 18731128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).