1,5-bis(4-methylphenyl)pentane-1-sulfonic acid

C19H24O3S — CID 141399280

IUPAC1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
SMILESCc1ccc(CCCCC(c2ccc(C)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C19H24O3S/c1-15-7-11-17(12-8-15)5-3-4-6-19(23(20,21)22)18-13-9-16(2)10-14-18/h7-14,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeySCDHPYFZUUIUAG-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.65
Rot. Bonds7

About 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid

1,5-bis(4-methylphenyl)pentane-1-sulfonic acid (PubChem CID 141399280) has the molecular formula C19H24O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
PubChem CID141399280
Molecular FormulaC19H24O3S
Molecular Weight332.47 g/mol
Exact Mass332.14
IUPAC Name1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
SMILESCc1ccc(CCCCC(c2ccc(C)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C19H24O3S/c1-15-7-11-17(12-8-15)5-3-4-6-19(23(20,21)22)18-13-9-16(2)10-14-18/h7-14,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeySCDHPYFZUUIUAG-UHFFFAOYSA-N
XLogP4.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171981
2-(2-ethoxyethoxy)-1-(4-octylphenyl)ethanesulfonic acid
CID 23355960
4-(4-methylphenyl)-N-[3-(4-methylphenyl)-3-phenylpropyl]butan-1-amine
CID 159418056
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid?
The IUPAC name of 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid (CID 141399280) is 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid.
What is the SMILES notation for 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid?
The canonical SMILES for 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid is Cc1ccc(CCCCC(c2ccc(C)cc2)S(=O)(=O)O)cc1.
What is the InChIKey of 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid?
The InChIKey is SCDHPYFZUUIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S/c1-15-7-11-17(12-8-15)5-3-4-6-19(23(20,21)22)18-13-9-16(2)10-14-18/h7-14,19H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid?
1,5-bis(4-methylphenyl)pentane-1-sulfonic acid has a molecular weight of 332.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methylphenyl)pentane-1-sulfonic acid is sourced from PubChem (CID 141399280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).