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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Related Compounds

4-[4-[bis(2-bicyclo[2.2.1]heptanyl)phosphanyl]cyclohexyl]benzenesulfonic acid
CID 58174769
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-dimethoxyphosphane
CID 131858461
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-ditert-butylphosphane
CID 124674169
2-bicyclo[2.2.1]heptanyl-di(propan-2-yl)phosphane
CID 66992611
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
CID 59628556
ethane;(1R,2R,4R)-2-methylbicyclo[2.2.1]heptane
CID 159184237
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
bis(2-bicyclo[2.2.1]heptanyl)-hexylphosphane
CID 66992372
bis(2-bicyclo[2.2.1]heptanyl)-octylphosphane
CID 66992605
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636

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).