disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate

C20H31Na2O6PS2 — CID 58174805

IUPACdisodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate
SMILESO=S(=O)([O-])C1CC(P(C2CC3CCC2C3)C2CC3CCC2C3)CC(S(=O)(=O)[O-])C1.[Na+].[Na+]
InChIInChI=1S/C20H33O6PS2.2Na/c21-28(22,23)17-9-16(10-18(11-17)29(24,25)26)27(19-7-12-1-3-14(19)5-12)20-8-13-2-4-15(20)6-13;;/h12-20H,1-11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyGVPPGZZSHYWJTF-UHFFFAOYSA-L
MW508.55 g/mol
LogP-2.77
Rot. Bonds5

About disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate

disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate (PubChem CID 58174805) has the molecular formula C20H31Na2O6PS2 and a molecular weight of 508.55 g/mol. Its IUPAC name is disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate
PubChem CID58174805
Molecular FormulaC20H31Na2O6PS2
Molecular Weight508.55 g/mol
Exact Mass508.11
IUPAC Namedisodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate
SMILESO=S(=O)([O-])C1CC(P(C2CC3CCC2C3)C2CC3CCC2C3)CC(S(=O)(=O)[O-])C1.[Na+].[Na+]
InChIInChI=1S/C20H33O6PS2.2Na/c21-28(22,23)17-9-16(10-18(11-17)29(24,25)26)27(19-7-12-1-3-14(19)5-12)20-8-13-2-4-15(20)6-13;;/h12-20H,1-11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKeyGVPPGZZSHYWJTF-UHFFFAOYSA-L
XLogP-2.77
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate?
The IUPAC name of disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate (CID 58174805) is disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate.
What is the SMILES notation for disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate?
The canonical SMILES for disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate is O=S(=O)([O-])C1CC(P(C2CC3CCC2C3)C2CC3CCC2C3)CC(S(=O)(=O)[O-])C1.[Na+].[Na+].
What is the InChIKey of disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate?
The InChIKey is GVPPGZZSHYWJTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H33O6PS2.2Na/c21-28(22,23)17-9-16(10-18(11-17)29(24,25)26)27(19-7-12-1-3-14(19)5-12)20-8-13-2-4-15(20)6-13;;/h12-20H,1-11H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate?
disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate has a molecular weight of 508.55 g/mol, XLogP of -2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexane-1,3-disulfonate is sourced from PubChem (CID 58174805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).