1-butylsulfonyl-2-chlorohexane

C10H21ClO2S — CID 134927703

IUPAC1-butylsulfonyl-2-chlorohexane
SMILESCCCCC(Cl)CS(=O)(=O)CCCC
InChIInChI=1S/C10H21ClO2S/c1-3-5-7-10(11)9-14(12,13)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyBKOKQWJOAMBUTR-UHFFFAOYSA-N
MW240.80 g/mol
LogP3.00
Rot. Bonds8

About 1-butylsulfonyl-2-chlorohexane

1-butylsulfonyl-2-chlorohexane (PubChem CID 134927703) has the molecular formula C10H21ClO2S and a molecular weight of 240.80 g/mol. Its IUPAC name is 1-butylsulfonyl-2-chlorohexane.

Molecular Properties

Compound Name1-butylsulfonyl-2-chlorohexane
PubChem CID134927703
Molecular FormulaC10H21ClO2S
Molecular Weight240.80 g/mol
Exact Mass240.10
IUPAC Name1-butylsulfonyl-2-chlorohexane
SMILESCCCCC(Cl)CS(=O)(=O)CCCC
InChIInChI=1S/C10H21ClO2S/c1-3-5-7-10(11)9-14(12,13)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyBKOKQWJOAMBUTR-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-chlorohexane?
The IUPAC name of 1-butylsulfonyl-2-chlorohexane (CID 134927703) is 1-butylsulfonyl-2-chlorohexane.
What is the SMILES notation for 1-butylsulfonyl-2-chlorohexane?
The canonical SMILES for 1-butylsulfonyl-2-chlorohexane is CCCCC(Cl)CS(=O)(=O)CCCC.
What is the InChIKey of 1-butylsulfonyl-2-chlorohexane?
The InChIKey is BKOKQWJOAMBUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2S/c1-3-5-7-10(11)9-14(12,13)8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-butylsulfonyl-2-chlorohexane?
1-butylsulfonyl-2-chlorohexane has a molecular weight of 240.80 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-chlorohexane is sourced from PubChem (CID 134927703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).