propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate

C18H20Cl2O6S2 — CID 87077173

IUPACpropyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCCC
InChIInChI=1S/C18H20Cl2O6S2/c1-3-9-25-27(21,22)17-11-13(19)5-7-15(17)16-8-6-14(20)12-18(16)28(23,24)26-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeySMNPWRUQYKXKPO-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.89
Rot. Bonds9

About propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate

propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate (PubChem CID 87077173) has the molecular formula C18H20Cl2O6S2 and a molecular weight of 467.39 g/mol. Its IUPAC name is propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate.

Molecular Properties

Compound Namepropyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate
PubChem CID87077173
Molecular FormulaC18H20Cl2O6S2
Molecular Weight467.39 g/mol
Exact Mass466.01
IUPAC Namepropyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate
SMILESCCCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCCC
InChIInChI=1S/C18H20Cl2O6S2/c1-3-9-25-27(21,22)17-11-13(19)5-7-15(17)16-8-6-14(20)12-18(16)28(23,24)26-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeySMNPWRUQYKXKPO-UHFFFAOYSA-N
XLogP4.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-2-(4-chloro-2-ethoxysulfonylphenyl)benzenesulfonate
CID 87161316
propyl 3-chlorobenzenesulfonate
CID 71397620
CID 172733861
CID 172733861
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
5-chloro-2-(3-ethoxypropoxy)benzenesulfonamide
CID 65180427
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate
CID 141182853
1-(5-chloro-2-propoxyphenyl)sulfonylpiperidine
CID 27243935
propyl 2,5-dichlorobenzoate
CID 43389536
4-chloro-2-propylsulfonylphenol
CID 71443861
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914

Frequently Asked Questions

What is the IUPAC name of propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate?
The IUPAC name of propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate (CID 87077173) is propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate.
What is the SMILES notation for propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate?
The canonical SMILES for propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate is CCCOS(=O)(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1S(=O)(=O)OCCC.
What is the InChIKey of propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate?
The InChIKey is SMNPWRUQYKXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O6S2/c1-3-9-25-27(21,22)17-11-13(19)5-7-15(17)16-8-6-14(20)12-18(16)28(23,24)26-10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate?
propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate has a molecular weight of 467.39 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate is sourced from PubChem (CID 87077173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).