pentadecyl 2,5-diiodobenzenesulfonate

C21H34I2O3S — CID 87077198

IUPACpentadecyl 2,5-diiodobenzenesulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)c1cc(I)ccc1I
InChIInChI=1S/C21H34I2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-27(24,25)21-18-19(22)15-16-20(21)23/h15-16,18H,2-14,17H2,1H3
InChIKeyQQCLNKYRKIPLPF-UHFFFAOYSA-N
MW620.38 g/mol
LogP7.69
Rot. Bonds16

About pentadecyl 2,5-diiodobenzenesulfonate

pentadecyl 2,5-diiodobenzenesulfonate (PubChem CID 87077198) has the molecular formula C21H34I2O3S and a molecular weight of 620.38 g/mol. Its IUPAC name is pentadecyl 2,5-diiodobenzenesulfonate.

Molecular Properties

Compound Namepentadecyl 2,5-diiodobenzenesulfonate
PubChem CID87077198
Molecular FormulaC21H34I2O3S
Molecular Weight620.38 g/mol
Exact Mass620.03
IUPAC Namepentadecyl 2,5-diiodobenzenesulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)c1cc(I)ccc1I
InChIInChI=1S/C21H34I2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-27(24,25)21-18-19(22)15-16-20(21)23/h15-16,18H,2-14,17H2,1H3
InChIKeyQQCLNKYRKIPLPF-UHFFFAOYSA-N
XLogP7.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 88758961
CID 88758961
tridecyl 2-methylbenzenesulfonate
CID 173454644
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 157196428
CID 157196428
CID 161209831
CID 161209831
hexadecyl benzenesulfonate
CID 5238354
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
CID 160937661
CID 160937661

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2,5-diiodobenzenesulfonate?
The IUPAC name of pentadecyl 2,5-diiodobenzenesulfonate (CID 87077198) is pentadecyl 2,5-diiodobenzenesulfonate.
What is the SMILES notation for pentadecyl 2,5-diiodobenzenesulfonate?
The canonical SMILES for pentadecyl 2,5-diiodobenzenesulfonate is CCCCCCCCCCCCCCCOS(=O)(=O)c1cc(I)ccc1I.
What is the InChIKey of pentadecyl 2,5-diiodobenzenesulfonate?
The InChIKey is QQCLNKYRKIPLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34I2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-27(24,25)21-18-19(22)15-16-20(21)23/h15-16,18H,2-14,17H2,1H3.
What are the key properties of pentadecyl 2,5-diiodobenzenesulfonate?
pentadecyl 2,5-diiodobenzenesulfonate has a molecular weight of 620.38 g/mol, XLogP of 7.69, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2,5-diiodobenzenesulfonate is sourced from PubChem (CID 87077198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).