2-butylsulfonylbutane-1,4-diol

C8H18O4S — CID 91622503

IUPAC2-butylsulfonylbutane-1,4-diol
SMILESCCCCS(=O)(=O)C(CO)CCO
InChIInChI=1S/C8H18O4S/c1-2-3-6-13(11,12)8(7-10)4-5-9/h8-10H,2-7H2,1H3
InChIKeyQLAKEXIOOSYCPF-UHFFFAOYSA-N
MW210.29 g/mol
LogP-0.06
Rot. Bonds7

About 2-butylsulfonylbutane-1,4-diol

2-butylsulfonylbutane-1,4-diol (PubChem CID 91622503) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-butylsulfonylbutane-1,4-diol.

Molecular Properties

Compound Name2-butylsulfonylbutane-1,4-diol
PubChem CID91622503
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name2-butylsulfonylbutane-1,4-diol
SMILESCCCCS(=O)(=O)C(CO)CCO
InChIInChI=1S/C8H18O4S/c1-2-3-6-13(11,12)8(7-10)4-5-9/h8-10H,2-7H2,1H3
InChIKeyQLAKEXIOOSYCPF-UHFFFAOYSA-N
XLogP-0.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butylsulfonylethanol
CID 57246479
2-butylsulfonylbutan-1-amine
CID 64698650
1-pentan-3-ylsulfonyldodecane
CID 90977253
sodium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173001274
potassium;1,4-dihydroxybutane-2-sulfonic acid;hydride
CID 173180186
CID 87079016
CID 87079016
1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692
4-butylsulfonylbutan-1-ol
CID 12943305
3-pentylsulfonylbutan-2-amine
CID 107758703
1-ethylsulfonylsulfonylbutane
CID 141390802
1,1-bis(butylsulfonyl)pentane-2,3-dione
CID 87124231

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonylbutane-1,4-diol?
The IUPAC name of 2-butylsulfonylbutane-1,4-diol (CID 91622503) is 2-butylsulfonylbutane-1,4-diol.
What is the SMILES notation for 2-butylsulfonylbutane-1,4-diol?
The canonical SMILES for 2-butylsulfonylbutane-1,4-diol is CCCCS(=O)(=O)C(CO)CCO.
What is the InChIKey of 2-butylsulfonylbutane-1,4-diol?
The InChIKey is QLAKEXIOOSYCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-2-3-6-13(11,12)8(7-10)4-5-9/h8-10H,2-7H2,1H3.
What are the key properties of 2-butylsulfonylbutane-1,4-diol?
2-butylsulfonylbutane-1,4-diol has a molecular weight of 210.29 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylbutane-1,4-diol is sourced from PubChem (CID 91622503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).