[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate

C18H19ClO4S — CID 160909879

IUPAC[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(=O)CCCCl)cc2)cc1
InChIInChI=1S/C18H19ClO4S/c1-14-4-10-18(11-5-14)24(21,22)23-17-8-6-15(7-9-17)13-16(20)3-2-12-19/h4-11H,2-3,12-13H2,1H3
InChIKeySQQDPXNESIYERN-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.89
Rot. Bonds8

About [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate

[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 160909879) has the molecular formula C18H19ClO4S and a molecular weight of 366.87 g/mol. Its IUPAC name is [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
PubChem CID160909879
Molecular FormulaC18H19ClO4S
Molecular Weight366.87 g/mol
Exact Mass366.07
IUPAC Name[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(=O)CCCCl)cc2)cc1
InChIInChI=1S/C18H19ClO4S/c1-14-4-10-18(11-5-14)24(21,22)23-17-8-6-15(7-9-17)13-16(20)3-2-12-19/h4-11H,2-3,12-13H2,1H3
InChIKeySQQDPXNESIYERN-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate (CID 160909879) is [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CC(=O)CCCCl)cc2)cc1.
What is the InChIKey of [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is SQQDPXNESIYERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4S/c1-14-4-10-18(11-5-14)24(21,22)23-17-8-6-15(7-9-17)13-16(20)3-2-12-19/h4-11H,2-3,12-13H2,1H3.
What are the key properties of [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate?
[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 366.87 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 160909879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).