sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide

C18H37NaO8S2 — CID 158696753

IUPACsodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide
SMILESC=CS(=O)(=O)C=C.C=CS(=O)(=O)CCOC(C)CC(O)CC.CCC(C)O.[Na+].[OH-]
InChIInChI=1S/C10H20O4S.C4H6O2S.C4H10O.Na.H2O/c1-4-10(11)8-9(3)14-6-7-15(12,13)5-2;1-3-7(5,6)4-2;1-3-4(2)5;;/h5,9-11H,2,4,6-8H2,1,3H3;3-4H,1-2H2;4-5H,3H2,1-2H3;;1H2/q;;;+1;/p-1
InChIKeyIHARRYUCCSESLQ-UHFFFAOYSA-M
MW468.61 g/mol
LogP-0.60
Rot. Bonds11

About sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide

sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide (PubChem CID 158696753) has the molecular formula C18H37NaO8S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide.

Molecular Properties

Compound Namesodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide
PubChem CID158696753
Molecular FormulaC18H37NaO8S2
Molecular Weight468.61 g/mol
Exact Mass468.18
IUPAC Namesodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide
SMILESC=CS(=O)(=O)C=C.C=CS(=O)(=O)CCOC(C)CC(O)CC.CCC(C)O.[Na+].[OH-]
InChIInChI=1S/C10H20O4S.C4H6O2S.C4H10O.Na.H2O/c1-4-10(11)8-9(3)14-6-7-15(12,13)5-2;1-3-7(5,6)4-2;1-3-4(2)5;;/h5,9-11H,2,4,6-8H2,1,3H3;3-4H,1-2H2;4-5H,3H2,1-2H3;;1H2/q;;;+1;/p-1
InChIKeyIHARRYUCCSESLQ-UHFFFAOYSA-M
XLogP-0.60
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide?
The IUPAC name of sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide (CID 158696753) is sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide.
What is the SMILES notation for sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide?
The canonical SMILES for sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide is C=CS(=O)(=O)C=C.C=CS(=O)(=O)CCOC(C)CC(O)CC.CCC(C)O.[Na+].[OH-].
What is the InChIKey of sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide?
The InChIKey is IHARRYUCCSESLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S.C4H6O2S.C4H10O.Na.H2O/c1-4-10(11)8-9(3)14-6-7-15(12,13)5-2;1-3-7(5,6)4-2;1-3-4(2)5;;/h5,9-11H,2,4,6-8H2,1,3H3;3-4H,1-2H2;4-5H,3H2,1-2H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide?
sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide has a molecular weight of 468.61 g/mol, XLogP of -0.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-2-ol;1-ethenylsulfonylethene;5-(2-ethenylsulfonylethoxy)hexan-3-ol;hydroxide is sourced from PubChem (CID 158696753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).