1-chloro-4-(2-methylsulfonylethylsulfonyl)butane

C7H15ClO4S2 — CID 63658641

IUPAC1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
SMILESCS(=O)(=O)CCS(=O)(=O)CCCCCl
InChIInChI=1S/C7H15ClO4S2/c1-13(9,10)6-7-14(11,12)5-3-2-4-8/h2-7H2,1H3
InChIKeyKXDHFSSSIAVGKB-UHFFFAOYSA-N
MW262.78 g/mol
LogP0.46
Rot. Bonds7

About 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane

1-chloro-4-(2-methylsulfonylethylsulfonyl)butane (PubChem CID 63658641) has the molecular formula C7H15ClO4S2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane.

Molecular Properties

Compound Name1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
PubChem CID63658641
Molecular FormulaC7H15ClO4S2
Molecular Weight262.78 g/mol
Exact Mass262.01
IUPAC Name1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
SMILESCS(=O)(=O)CCS(=O)(=O)CCCCCl
InChIInChI=1S/C7H15ClO4S2/c1-13(9,10)6-7-14(11,12)5-3-2-4-8/h2-7H2,1H3
InChIKeyKXDHFSSSIAVGKB-UHFFFAOYSA-N
XLogP0.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
1-chloro-6-(3-methoxypropylsulfonyl)hexane
CID 63857365
1-chloro-5-(2-methylpropylsulfonyl)pentane
CID 43444500
6-(3-chloropropylsulfonyl)hexan-2-one
CID 160941738
1,2-bis(2-chloroethylsulfonyl)ethane
CID 19847
1-azido-3-(2-methylsulfonylethylsulfonyl)propane
CID 63659061
5-(3-chloropropylsulfonyl)-1,1,1-trifluoropentane
CID 88547155
4-chlorobutane-1-sulfonamide
CID 18461
1-methylsulfanyl-2-(2-methylsulfonylethylsulfonyl)ethane
CID 15150066
N-(5-chloropentyl)methanesulfonamide
CID 107322792
1-chloro-5-propan-2-ylsulfonylpentane
CID 60872499
potassium 4-chlorobutane-1-sulfonate
CID 88775129

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane?
The IUPAC name of 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane (CID 63658641) is 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane.
What is the SMILES notation for 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane?
The canonical SMILES for 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane is CS(=O)(=O)CCS(=O)(=O)CCCCCl.
What is the InChIKey of 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane?
The InChIKey is KXDHFSSSIAVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO4S2/c1-13(9,10)6-7-14(11,12)5-3-2-4-8/h2-7H2,1H3.
What are the key properties of 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane?
1-chloro-4-(2-methylsulfonylethylsulfonyl)butane has a molecular weight of 262.78 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylsulfonylethylsulfonyl)butane is sourced from PubChem (CID 63658641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).