(2-pentylphenyl) benzenesulfonate

C17H20O3S — CID 88574492

IUPAC(2-pentylphenyl) benzenesulfonate
SMILESCCCCCc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-2-3-5-10-15-11-8-9-14-17(15)20-21(18,19)16-12-6-4-7-13-16/h4,6-9,11-14H,2-3,5,10H2,1H3
InChIKeyPOGVCBJFEXCHOA-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.19
Rot. Bonds7

About (2-pentylphenyl) benzenesulfonate

(2-pentylphenyl) benzenesulfonate (PubChem CID 88574492) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2-pentylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-pentylphenyl) benzenesulfonate
PubChem CID88574492
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(2-pentylphenyl) benzenesulfonate
SMILESCCCCCc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-2-3-5-10-15-11-8-9-14-17(15)20-21(18,19)16-12-6-4-7-13-16/h4,6-9,11-14H,2-3,5,10H2,1H3
InChIKeyPOGVCBJFEXCHOA-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.19
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

(2-propylphenyl) benzenesulfonate
CID 19966677
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
(2-octadecylphenyl) iodomethanesulfonate
CID 174582605
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
(2-pentylphenyl) hydrogen carbonate
CID 66866102
1-methoxy-2-tetradecylbenzene
CID 69169530
1-pentadecyl-2-phenoxybenzene
CID 101290758
(2-nonylphenoxy)sulfamic acid
CID 138544155
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-decyl-2-ethoxybenzene
CID 175243335

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl) benzenesulfonate?
The IUPAC name of (2-pentylphenyl) benzenesulfonate (CID 88574492) is (2-pentylphenyl) benzenesulfonate.
What is the SMILES notation for (2-pentylphenyl) benzenesulfonate?
The canonical SMILES for (2-pentylphenyl) benzenesulfonate is CCCCCc1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-pentylphenyl) benzenesulfonate?
The InChIKey is POGVCBJFEXCHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-2-3-5-10-15-11-8-9-14-17(15)20-21(18,19)16-12-6-4-7-13-16/h4,6-9,11-14H,2-3,5,10H2,1H3.
What are the key properties of (2-pentylphenyl) benzenesulfonate?
(2-pentylphenyl) benzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl) benzenesulfonate is sourced from PubChem (CID 88574492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).