4-butylsulfonylbutyl formate

C9H18O4S — CID 56978488

IUPAC4-butylsulfonylbutyl formate
SMILESCCCCS(=O)(=O)CCCCOC=O
InChIInChI=1S/C9H18O4S/c1-2-3-7-14(11,12)8-5-4-6-13-9-10/h9H,2-8H2,1H3
InChIKeyPNNPBYNNFDKPLM-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.15
Rot. Bonds9

About 4-butylsulfonylbutyl formate

4-butylsulfonylbutyl formate (PubChem CID 56978488) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-butylsulfonylbutyl formate.

Molecular Properties

Compound Name4-butylsulfonylbutyl formate
PubChem CID56978488
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-butylsulfonylbutyl formate
SMILESCCCCS(=O)(=O)CCCCOC=O
InChIInChI=1S/C9H18O4S/c1-2-3-7-14(11,12)8-5-4-6-13-9-10/h9H,2-8H2,1H3
InChIKeyPNNPBYNNFDKPLM-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonylbutyl formate?
The IUPAC name of 4-butylsulfonylbutyl formate (CID 56978488) is 4-butylsulfonylbutyl formate.
What is the SMILES notation for 4-butylsulfonylbutyl formate?
The canonical SMILES for 4-butylsulfonylbutyl formate is CCCCS(=O)(=O)CCCCOC=O.
What is the InChIKey of 4-butylsulfonylbutyl formate?
The InChIKey is PNNPBYNNFDKPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-2-3-7-14(11,12)8-5-4-6-13-9-10/h9H,2-8H2,1H3.
What are the key properties of 4-butylsulfonylbutyl formate?
4-butylsulfonylbutyl formate has a molecular weight of 222.31 g/mol, XLogP of 1.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonylbutyl formate is sourced from PubChem (CID 56978488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).