calcium;1-butylsulfonylbutane;dichloride

C8H18CaCl2O2S — CID 174621632

IUPACcalcium;1-butylsulfonylbutane;dichloride
SMILESCCCCS(=O)(=O)CCCC.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C8H18O2S.Ca.2ClH/c1-3-5-7-11(9,10)8-6-4-2;;;/h3-8H2,1-2H3;;2*1H/q;+2;;/p-2
InChIKeyGTPHDFSXWXSEAF-UHFFFAOYSA-L
MW289.28 g/mol
LogP-4.37
Rot. Bonds6

About calcium;1-butylsulfonylbutane;dichloride

calcium;1-butylsulfonylbutane;dichloride (PubChem CID 174621632) has the molecular formula C8H18CaCl2O2S and a molecular weight of 289.28 g/mol. Its IUPAC name is calcium;1-butylsulfonylbutane;dichloride.

Molecular Properties

Compound Namecalcium;1-butylsulfonylbutane;dichloride
PubChem CID174621632
Molecular FormulaC8H18CaCl2O2S
Molecular Weight289.28 g/mol
Exact Mass288.00
IUPAC Namecalcium;1-butylsulfonylbutane;dichloride
SMILESCCCCS(=O)(=O)CCCC.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C8H18O2S.Ca.2ClH/c1-3-5-7-11(9,10)8-6-4-2;;;/h3-8H2,1-2H3;;2*1H/q;+2;;/p-2
InChIKeyGTPHDFSXWXSEAF-UHFFFAOYSA-L
XLogP-4.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-4.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-octylsulfonylnonane
CID 19089492
3-butylsulfonylpropan-1-amine
CID 43615632
4-butylsulfonylbutan-1-ol
CID 12943305
1-[2-[2-(2-butylsulfonylethoxy)ethoxy]ethylsulfonyl]butane
CID 58676689
5-butylsulfonylpentan-1-amine
CID 64698649
1-ethylsulfonylheptane
CID 19089519
4-butylsulfonyl-N-methylbutan-1-amine
CID 106512531
1-butylsulfonylbutane;thiolane 1,1-dioxide
CID 170346505
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-butylsulfonyl-N-methylmethanamine
CID 163574790
1-propylsulfonylpropane
CID 11709

Frequently Asked Questions

What is the IUPAC name of calcium;1-butylsulfonylbutane;dichloride?
The IUPAC name of calcium;1-butylsulfonylbutane;dichloride (CID 174621632) is calcium;1-butylsulfonylbutane;dichloride.
What is the SMILES notation for calcium;1-butylsulfonylbutane;dichloride?
The canonical SMILES for calcium;1-butylsulfonylbutane;dichloride is CCCCS(=O)(=O)CCCC.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;1-butylsulfonylbutane;dichloride?
The InChIKey is GTPHDFSXWXSEAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O2S.Ca.2ClH/c1-3-5-7-11(9,10)8-6-4-2;;;/h3-8H2,1-2H3;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;1-butylsulfonylbutane;dichloride?
calcium;1-butylsulfonylbutane;dichloride has a molecular weight of 289.28 g/mol, XLogP of -4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1-butylsulfonylbutane;dichloride is sourced from PubChem (CID 174621632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).