bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate

C16H26O6S2 — CID 89483111

IUPACbis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)OC1CC2CCC1C2)OC1CC2CCC1C2
InChIInChI=1S/C16H26O6S2/c17-23(18,21-15-9-11-1-3-13(15)7-11)5-6-24(19,20)22-16-10-12-2-4-14(16)8-12/h11-16H,1-10H2
InChIKeyVHPMZRGFRIQUOS-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.06
Rot. Bonds7

About bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate

bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate (PubChem CID 89483111) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate
PubChem CID89483111
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Namebis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate
SMILESO=S(=O)(CCS(=O)(=O)OC1CC2CCC1C2)OC1CC2CCC1C2
InChIInChI=1S/C16H26O6S2/c17-23(18,21-15-9-11-1-3-13(15)7-11)5-6-24(19,20)22-16-10-12-2-4-14(16)8-12/h11-16H,1-10H2
InChIKeyVHPMZRGFRIQUOS-UHFFFAOYSA-N
XLogP2.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyloxy)bicyclo[2.2.1]heptane
CID 22404545
2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061581
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl] formate
CID 98108160
CID 154594551
CID 154594551
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 14784013
(1S,2S,4R)-2-prop-2-enoxybicyclo[2.2.1]heptane
CID 102261355
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673
2-bicyclo[2.2.1]heptanyl nitrate
CID 12594107
N-(2-bicyclo[2.2.1]heptanyloxy)-N-methylmethanamine
CID 76852044
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-N-methylmethanamine
CID 99908285
2-(2-methoxyethoxy)bicyclo[2.2.1]heptane
CID 12652893

Frequently Asked Questions

What is the IUPAC name of bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate?
The IUPAC name of bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate (CID 89483111) is bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate.
What is the SMILES notation for bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate?
The canonical SMILES for bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate is O=S(=O)(CCS(=O)(=O)OC1CC2CCC1C2)OC1CC2CCC1C2.
What is the InChIKey of bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate?
The InChIKey is VHPMZRGFRIQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c17-23(18,21-15-9-11-1-3-13(15)7-11)5-6-24(19,20)22-16-10-12-2-4-14(16)8-12/h11-16H,1-10H2.
What are the key properties of bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate?
bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate has a molecular weight of 378.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bicyclo[2.2.1]heptanyl) ethane-1,2-disulfonate is sourced from PubChem (CID 89483111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).