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

C16H26O6S2 — CID 89439705

IUPAC1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(C1CC2CCC1C2)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C16H26O6S2/c17-23(18,19)9-16(24(20,21)22,14-7-10-1-3-12(14)5-10)15-8-11-2-4-13(15)6-11/h10-15H,1-9H2,(H,17,18,19)(H,20,21,22)
InChIKeyQOIVMZRIICAHIP-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.37
Rot. Bonds5

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

1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid (PubChem CID 89439705) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
PubChem CID89439705
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Name1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid
SMILESO=S(=O)(O)CC(C1CC2CCC1C2)(C1CC2CCC1C2)S(=O)(=O)O
InChIInChI=1S/C16H26O6S2/c17-23(18,19)9-16(24(20,21)22,14-7-10-1-3-12(14)5-10)15-8-11-2-4-13(15)6-11/h10-15H,1-9H2,(H,17,18,19)(H,20,21,22)
InChIKeyQOIVMZRIICAHIP-UHFFFAOYSA-N
XLogP2.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
CID 129061676
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
bicyclo[2.2.1]heptan-2-ol;methanesulfonic acid
CID 57358132
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;thiophene 1,1-dioxide
CID 157133180
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
CID 59628556
4-[2-[(4R)-2-bicyclo[2.2.1]heptanyl]propan-2-yloxycarbonyloxy]-1,1,2-trifluorobutane-1-sulfonic acid
CID 90071111
2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
CID 88533789

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid?
The IUPAC name of 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid (CID 89439705) is 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid.
What is the SMILES notation for 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid?
The canonical SMILES for 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid is O=S(=O)(O)CC(C1CC2CCC1C2)(C1CC2CCC1C2)S(=O)(=O)O.
What is the InChIKey of 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid?
The InChIKey is QOIVMZRIICAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c17-23(18,19)9-16(24(20,21)22,14-7-10-1-3-12(14)5-10)15-8-11-2-4-13(15)6-11/h10-15H,1-9H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid?
1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid has a molecular weight of 378.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-bicyclo[2.2.1]heptanyl)ethane-1,2-disulfonic acid is sourced from PubChem (CID 89439705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).