benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane

C34H50O3S — CID 91521840

IUPACbenzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
SMILESCCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H16.C13H28.C6H6O3S/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-10H,11H2,1-2H3;3-13H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyAPNFTSMNRICGJE-UHFFFAOYSA-N
MW538.84 g/mol
LogP10.14
Rot. Bonds13

About benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane

benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane (PubChem CID 91521840) has the molecular formula C34H50O3S and a molecular weight of 538.84 g/mol. Its IUPAC name is benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane.

Molecular Properties

Compound Namebenzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
PubChem CID91521840
Molecular FormulaC34H50O3S
Molecular Weight538.84 g/mol
Exact Mass538.35
IUPAC Namebenzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
SMILESCCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H16.C13H28.C6H6O3S/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-10H,11H2,1-2H3;3-13H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyAPNFTSMNRICGJE-UHFFFAOYSA-N
XLogP10.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 510.14
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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane?
The IUPAC name of benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane (CID 91521840) is benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane.
What is the SMILES notation for benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane?
The canonical SMILES for benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane is CCCCCCCCCCCCC.Cc1ccc(Cc2ccc(C)cc2)cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane?
The InChIKey is APNFTSMNRICGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C13H28.C6H6O3S/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-5-7-9-11-13-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6/h3-10H,11H2,1-2H3;3-13H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane?
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane has a molecular weight of 538.84 g/mol, XLogP of 10.14, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane is sourced from PubChem (CID 91521840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).