(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate

C15H17ClO4S — CID 167898282

IUPAC(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate
SMILESCc1cc(OS(=O)(=O)C2C3CCCCC32)c(C=O)cc1Cl
InChIInChI=1S/C15H17ClO4S/c1-9-6-14(10(8-17)7-13(9)16)20-21(18,19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5H2,1H3
InChIKeyKSUNHQPYXQDVGS-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.36
Rot. Bonds4

About (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate

(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate (PubChem CID 167898282) has the molecular formula C15H17ClO4S and a molecular weight of 328.82 g/mol. Its IUPAC name is (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate.

Molecular Properties

Compound Name(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate
PubChem CID167898282
Molecular FormulaC15H17ClO4S
Molecular Weight328.82 g/mol
Exact Mass328.05
IUPAC Name(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate
SMILESCc1cc(OS(=O)(=O)C2C3CCCCC32)c(C=O)cc1Cl
InChIInChI=1S/C15H17ClO4S/c1-9-6-14(10(8-17)7-13(9)16)20-21(18,19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5H2,1H3
InChIKeyKSUNHQPYXQDVGS-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate?
The IUPAC name of (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate (CID 167898282) is (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate.
What is the SMILES notation for (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate?
The canonical SMILES for (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate is Cc1cc(OS(=O)(=O)C2C3CCCCC32)c(C=O)cc1Cl.
What is the InChIKey of (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate?
The InChIKey is KSUNHQPYXQDVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4S/c1-9-6-14(10(8-17)7-13(9)16)20-21(18,19)15-11-4-2-3-5-12(11)15/h6-8,11-12,15H,2-5H2,1H3.
What are the key properties of (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate?
(4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate has a molecular weight of 328.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formyl-5-methylphenyl) bicyclo[4.1.0]heptane-7-sulfonate is sourced from PubChem (CID 167898282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).