tridecyl 2-methylbenzenesulfonate

C20H34O3S — CID 173454644

IUPACtridecyl 2-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-24(21,22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeySAKULFGPBNZMIP-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.01
Rot. Bonds14

About tridecyl 2-methylbenzenesulfonate

tridecyl 2-methylbenzenesulfonate (PubChem CID 173454644) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is tridecyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Nametridecyl 2-methylbenzenesulfonate
PubChem CID173454644
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Nametridecyl 2-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-24(21,22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeySAKULFGPBNZMIP-UHFFFAOYSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 173257865
CID 173257865
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
heptyl 2-nitrobenzenesulfonate
CID 19702404
CID 172858891
CID 172858891
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-methylbenzenesulfonate?
The IUPAC name of tridecyl 2-methylbenzenesulfonate (CID 173454644) is tridecyl 2-methylbenzenesulfonate.
What is the SMILES notation for tridecyl 2-methylbenzenesulfonate?
The canonical SMILES for tridecyl 2-methylbenzenesulfonate is CCCCCCCCCCCCCOS(=O)(=O)c1ccccc1C.
What is the InChIKey of tridecyl 2-methylbenzenesulfonate?
The InChIKey is SAKULFGPBNZMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-23-24(21,22)20-17-14-13-16-19(20)2/h13-14,16-17H,3-12,15,18H2,1-2H3.
What are the key properties of tridecyl 2-methylbenzenesulfonate?
tridecyl 2-methylbenzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-methylbenzenesulfonate is sourced from PubChem (CID 173454644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).