4-(4-chlorobutylsulfonyl)-3-methylphenol

C11H15ClO3S — CID 14449574

IUPAC4-(4-chlorobutylsulfonyl)-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)CCCCCl
InChIInChI=1S/C11H15ClO3S/c1-9-8-10(13)4-5-11(9)16(14,15)7-3-2-6-12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyDNNWBZWRZOSMPF-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.49
Rot. Bonds5

About 4-(4-chlorobutylsulfonyl)-3-methylphenol

4-(4-chlorobutylsulfonyl)-3-methylphenol (PubChem CID 14449574) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 4-(4-chlorobutylsulfonyl)-3-methylphenol.

Molecular Properties

Compound Name4-(4-chlorobutylsulfonyl)-3-methylphenol
PubChem CID14449574
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name4-(4-chlorobutylsulfonyl)-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)CCCCCl
InChIInChI=1S/C11H15ClO3S/c1-9-8-10(13)4-5-11(9)16(14,15)7-3-2-6-12/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyDNNWBZWRZOSMPF-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutylsulfonyl)-3-methylphenol?
The IUPAC name of 4-(4-chlorobutylsulfonyl)-3-methylphenol (CID 14449574) is 4-(4-chlorobutylsulfonyl)-3-methylphenol.
What is the SMILES notation for 4-(4-chlorobutylsulfonyl)-3-methylphenol?
The canonical SMILES for 4-(4-chlorobutylsulfonyl)-3-methylphenol is Cc1cc(O)ccc1S(=O)(=O)CCCCCl.
What is the InChIKey of 4-(4-chlorobutylsulfonyl)-3-methylphenol?
The InChIKey is DNNWBZWRZOSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-9-8-10(13)4-5-11(9)16(14,15)7-3-2-6-12/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-chlorobutylsulfonyl)-3-methylphenol?
4-(4-chlorobutylsulfonyl)-3-methylphenol has a molecular weight of 262.76 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutylsulfonyl)-3-methylphenol is sourced from PubChem (CID 14449574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).