propyl 3-chlorobenzenesulfonate

C9H11ClO3S — CID 71397620

IUPACpropyl 3-chlorobenzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H11ClO3S/c1-2-6-13-14(11,12)9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3
InChIKeyUYECITKZKCWICZ-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.46
Rot. Bonds4

About propyl 3-chlorobenzenesulfonate

propyl 3-chlorobenzenesulfonate (PubChem CID 71397620) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is propyl 3-chlorobenzenesulfonate.

Molecular Properties

Compound Namepropyl 3-chlorobenzenesulfonate
PubChem CID71397620
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Namepropyl 3-chlorobenzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H11ClO3S/c1-2-6-13-14(11,12)9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3
InChIKeyUYECITKZKCWICZ-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-propylbenzenesulfonate
CID 139720072
propyl 3-(dimethylamino)benzenesulfonate
CID 175275570
dibutyl benzene-1,3-disulfonate
CID 139702267
propyl 5-chloro-2-(4-chloro-2-propoxysulfonylphenyl)benzenesulfonate
CID 87077173
(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
CID 134690739
decyl 3-methylbenzenesulfonate
CID 174294135
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
3-chloro-N-ethoxybenzenesulfonamide
CID 60700498
propyl 3-(dimethylamino)-4-methylbenzenesulfonate
CID 174903309
4-propoxybutyl benzenesulfonate
CID 139894268
butane;1,3-dichlorobenzene
CID 174455068
1-chloro-3-heptan-3-ylsulfonylbenzene
CID 154972471

Frequently Asked Questions

What is the IUPAC name of propyl 3-chlorobenzenesulfonate?
The IUPAC name of propyl 3-chlorobenzenesulfonate (CID 71397620) is propyl 3-chlorobenzenesulfonate.
What is the SMILES notation for propyl 3-chlorobenzenesulfonate?
The canonical SMILES for propyl 3-chlorobenzenesulfonate is CCCOS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of propyl 3-chlorobenzenesulfonate?
The InChIKey is UYECITKZKCWICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-2-6-13-14(11,12)9-5-3-4-8(10)7-9/h3-5,7H,2,6H2,1H3.
What are the key properties of propyl 3-chlorobenzenesulfonate?
propyl 3-chlorobenzenesulfonate has a molecular weight of 234.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chlorobenzenesulfonate is sourced from PubChem (CID 71397620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).