2-propylpentyl benzenesulfonate

C14H22O3S — CID 88768227

IUPAC2-propylpentyl benzenesulfonate
SMILESCCCC(CCC)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-3-8-13(9-4-2)12-17-18(15,16)14-10-6-5-7-11-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3
InChIKeyBVYGZLIHMVSLED-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.61
Rot. Bonds8

About 2-propylpentyl benzenesulfonate

2-propylpentyl benzenesulfonate (PubChem CID 88768227) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-propylpentyl benzenesulfonate.

Molecular Properties

Compound Name2-propylpentyl benzenesulfonate
PubChem CID88768227
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-propylpentyl benzenesulfonate
SMILESCCCC(CCC)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22O3S/c1-3-8-13(9-4-2)12-17-18(15,16)14-10-6-5-7-11-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3
InChIKeyBVYGZLIHMVSLED-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-decyloctadecyl benzenesulfonate
CID 174791490
pentan-2-yl benzenesulfonate
CID 89440209
3-methylnonadecyl benzenesulfonate
CID 54191758
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131
CID 159146829
CID 159146829
hexadecyl benzenesulfonate
CID 5238354
CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 172858891
CID 172858891
6-methyloctyl benzenesulfonate
CID 139642422
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl benzenesulfonate?
The IUPAC name of 2-propylpentyl benzenesulfonate (CID 88768227) is 2-propylpentyl benzenesulfonate.
What is the SMILES notation for 2-propylpentyl benzenesulfonate?
The canonical SMILES for 2-propylpentyl benzenesulfonate is CCCC(CCC)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-propylpentyl benzenesulfonate?
The InChIKey is BVYGZLIHMVSLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-8-13(9-4-2)12-17-18(15,16)14-10-6-5-7-11-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3.
What are the key properties of 2-propylpentyl benzenesulfonate?
2-propylpentyl benzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl benzenesulfonate is sourced from PubChem (CID 88768227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).