cumene;sulfurochloridic acid

C9H13ClO3S — CID 23037521

IUPACcumene;sulfurochloridic acid
SMILESCC(C)c1ccccc1.O=S(=O)(O)Cl
InChIInChI=1S/C9H12.ClHO3S/c1-8(2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H,2,3,4)
InChIKeySZEYNNZMJZZWJQ-UHFFFAOYSA-N
MW236.72 g/mol
LogP2.84
Rot. Bonds1

About cumene;sulfurochloridic acid

cumene;sulfurochloridic acid (PubChem CID 23037521) has the molecular formula C9H13ClO3S and a molecular weight of 236.72 g/mol. Its IUPAC name is cumene;sulfurochloridic acid.

Molecular Properties

Compound Namecumene;sulfurochloridic acid
PubChem CID23037521
Molecular FormulaC9H13ClO3S
Molecular Weight236.72 g/mol
Exact Mass236.03
IUPAC Namecumene;sulfurochloridic acid
SMILESCC(C)c1ccccc1.O=S(=O)(O)Cl
InChIInChI=1S/C9H12.ClHO3S/c1-8(2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H,2,3,4)
InChIKeySZEYNNZMJZZWJQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cumene;sulfurochloridic acid?
The IUPAC name of cumene;sulfurochloridic acid (CID 23037521) is cumene;sulfurochloridic acid.
What is the SMILES notation for cumene;sulfurochloridic acid?
The canonical SMILES for cumene;sulfurochloridic acid is CC(C)c1ccccc1.O=S(=O)(O)Cl.
What is the InChIKey of cumene;sulfurochloridic acid?
The InChIKey is SZEYNNZMJZZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.ClHO3S/c1-8(2)9-6-4-3-5-7-9;1-5(2,3)4/h3-8H,1-2H3;(H,2,3,4).
What are the key properties of cumene;sulfurochloridic acid?
cumene;sulfurochloridic acid has a molecular weight of 236.72 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;sulfurochloridic acid is sourced from PubChem (CID 23037521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).