disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate

C8H14Na2O5S — CID 141037717

IUPACdisodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate
SMILESO=S(=O)(O)CCC1CCC([O-])C([O-])C1.[Na+].[Na+]
InChIInChI=1S/C8H14O5S.2Na/c9-7-2-1-6(5-8(7)10)3-4-14(11,12)13;;/h6-8H,1-5H2,(H,11,12,13);;/q-2;2*+1
InChIKeyHWYPANKFVGODPH-UHFFFAOYSA-N
MW268.24 g/mol
LogP-7.47
Rot. Bonds3

About disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate

disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate (PubChem CID 141037717) has the molecular formula C8H14Na2O5S and a molecular weight of 268.24 g/mol. Its IUPAC name is disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate.

Molecular Properties

Compound Namedisodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate
PubChem CID141037717
Molecular FormulaC8H14Na2O5S
Molecular Weight268.24 g/mol
Exact Mass268.04
IUPAC Namedisodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate
SMILESO=S(=O)(O)CCC1CCC([O-])C([O-])C1.[Na+].[Na+]
InChIInChI=1S/C8H14O5S.2Na/c9-7-2-1-6(5-8(7)10)3-4-14(11,12)13;;/h6-8H,1-5H2,(H,11,12,13);;/q-2;2*+1
InChIKeyHWYPANKFVGODPH-UHFFFAOYSA-N
XLogP-7.47
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-7.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
3-(2-methylsulfonylethyl)cyclopentan-1-ol
CID 64513199
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
3-(3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 129082398
3-(2-tert-butylsulfonylethyl)cyclopentan-1-ol
CID 106732427
2-(3-fluorocyclopentyl)ethanesulfonyl chloride
CID 105468164
10-cyclohexyldecane-1-sulfonic acid
CID 150281509
2-cyclopropylethanamine;sulfuric acid
CID 160536384
1-oxo-2-[2-(2-sulfoethyl)cyclobutyl]ethanesulfonic acid
CID 173306033
ethane-1,2-disulfonic acid;methane
CID 161397392
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
2-(1,5-dioxopyrrolidin-1-ium-2-yl)ethanesulfonic acid
CID 123760507

Frequently Asked Questions

What is the IUPAC name of disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate?
The IUPAC name of disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate (CID 141037717) is disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate.
What is the SMILES notation for disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate?
The canonical SMILES for disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate is O=S(=O)(O)CCC1CCC([O-])C([O-])C1.[Na+].[Na+].
What is the InChIKey of disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate?
The InChIKey is HWYPANKFVGODPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S.2Na/c9-7-2-1-6(5-8(7)10)3-4-14(11,12)13;;/h6-8H,1-5H2,(H,11,12,13);;/q-2;2*+1.
What are the key properties of disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate?
disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate has a molecular weight of 268.24 g/mol, XLogP of -7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(2-sulfoethyl)cyclohexane-1,2-diolate is sourced from PubChem (CID 141037717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).