tridecan-2-yl benzenesulfonate

C19H32O3S — CID 135085909

IUPACtridecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-23(20,21)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3
InChIKeyLBYLZQABAXWKSN-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.70
Rot. Bonds13

About tridecan-2-yl benzenesulfonate

tridecan-2-yl benzenesulfonate (PubChem CID 135085909) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is tridecan-2-yl benzenesulfonate.

Molecular Properties

Compound Nametridecan-2-yl benzenesulfonate
PubChem CID135085909
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Nametridecan-2-yl benzenesulfonate
SMILESCCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-23(20,21)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3
InChIKeyLBYLZQABAXWKSN-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.70
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

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Isopropyl benzenesulfonate
CID 12441430
Benzenesulfonic acid, dodecyl ester
CID 15900
n-Octyl p-Toluenesulfonate
CID 599296
Tetradecyl 4-methylbenzenesulfonate
CID 266779
Benzenesulfinic acid isopropyl ester
CID 555960
Tridecan-1-yl benzenesulphonate
CID 117520

Frequently Asked Questions

What is the IUPAC name of tridecan-2-yl benzenesulfonate?
The IUPAC name of tridecan-2-yl benzenesulfonate (CID 135085909) is tridecan-2-yl benzenesulfonate.
What is the SMILES notation for tridecan-2-yl benzenesulfonate?
The canonical SMILES for tridecan-2-yl benzenesulfonate is CCCCCCCCCCCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of tridecan-2-yl benzenesulfonate?
The InChIKey is LBYLZQABAXWKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-12-15-18(2)22-23(20,21)19-16-13-11-14-17-19/h11,13-14,16-18H,3-10,12,15H2,1-2H3.
What are the key properties of tridecan-2-yl benzenesulfonate?
tridecan-2-yl benzenesulfonate has a molecular weight of 340.53 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-2-yl benzenesulfonate is sourced from PubChem (CID 135085909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).