4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid

C20H24O5S — CID 23382737

IUPAC4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)c1ccc(C(=O)OC)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H24O5S/c1-4-15(17-9-11-19(12-10-17)26(22,23)24)13-14(2)16-5-7-18(8-6-16)20(21)25-3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23,24)
InChIKeyYEWYITBXQROPRY-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.41
Rot. Bonds7

About 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid

4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid (PubChem CID 23382737) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
PubChem CID23382737
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
SMILESCCC(CC(C)c1ccc(C(=O)OC)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H24O5S/c1-4-15(17-9-11-19(12-10-17)26(22,23)24)13-14(2)16-5-7-18(8-6-16)20(21)25-3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23,24)
InChIKeyYEWYITBXQROPRY-UHFFFAOYSA-N
XLogP4.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
methyl 4-(2-methylpropoxysulfamoyl)benzoate
CID 82715916

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid (CID 23382737) is 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid is CCC(CC(C)c1ccc(C(=O)OC)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid?
The InChIKey is YEWYITBXQROPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-4-15(17-9-11-19(12-10-17)26(22,23)24)13-14(2)16-5-7-18(8-6-16)20(21)25-3/h5-12,14-15H,4,13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid?
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid has a molecular weight of 376.47 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 23382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).