(2-propylphenyl) hydrogen sulfate

C9H12O4S — CID 22461372

IUPAC(2-propylphenyl) hydrogen sulfate
SMILESCCCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C9H12O4S/c1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h3-4,6-7H,2,5H2,1H3,(H,10,11,12)
InChIKeyQBSRWRYRMRWTOD-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.82
Rot. Bonds4

About (2-propylphenyl) hydrogen sulfate

(2-propylphenyl) hydrogen sulfate (PubChem CID 22461372) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is (2-propylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-propylphenyl) hydrogen sulfate
PubChem CID22461372
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name(2-propylphenyl) hydrogen sulfate
SMILESCCCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C9H12O4S/c1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h3-4,6-7H,2,5H2,1H3,(H,10,11,12)
InChIKeyQBSRWRYRMRWTOD-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-(2-aminopropyl)phenyl] hydrogen sulfate
CID 67113989
(3-butyl-2-phenylphenyl) hydrogen sulfate
CID 66641312
bis(2-propylphenyl) carbonate
CID 66781525
(2-propyl-3-pyridinyl) hydrogen sulfate
CID 141269769
(2-propylphenyl) hydrogen sulfite
CID 141345430
(2-propylphenyl) formate
CID 54498769
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-ethylphenyl) ethanesulfonate
CID 141068945
(2-pentylphenyl) benzenesulfonate
CID 88574492
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190

Frequently Asked Questions

What is the IUPAC name of (2-propylphenyl) hydrogen sulfate?
The IUPAC name of (2-propylphenyl) hydrogen sulfate (CID 22461372) is (2-propylphenyl) hydrogen sulfate.
What is the SMILES notation for (2-propylphenyl) hydrogen sulfate?
The canonical SMILES for (2-propylphenyl) hydrogen sulfate is CCCc1ccccc1OS(=O)(=O)O.
What is the InChIKey of (2-propylphenyl) hydrogen sulfate?
The InChIKey is QBSRWRYRMRWTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-2-5-8-6-3-4-7-9(8)13-14(10,11)12/h3-4,6-7H,2,5H2,1H3,(H,10,11,12).
What are the key properties of (2-propylphenyl) hydrogen sulfate?
(2-propylphenyl) hydrogen sulfate has a molecular weight of 216.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) hydrogen sulfate is sourced from PubChem (CID 22461372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).