bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate

C33H42O8S2 — CID 89027599

IUPACbis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3ccc4c(c3)Cc3cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc3-4)C(C)(O)C1C2
InChIInChI=1S/C33H42O8S2/c1-30(2)20-14-26(30)32(5,34)28(16-20)40-42(36,37)22-7-9-24-18(12-22)11-19-13-23(8-10-25(19)24)43(38,39)41-29-17-21-15-27(31(21,3)4)33(29,6)35/h7-10,12-13,20-21,26-29,34-35H,11,14-17H2,1-6H3
InChIKeyCRCPMQXDNMMZMC-UHFFFAOYSA-N
MW630.83 g/mol
LogP5.04
Rot. Bonds6

About bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate

bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate (PubChem CID 89027599) has the molecular formula C33H42O8S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate.

Molecular Properties

Compound Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate
PubChem CID89027599
Molecular FormulaC33H42O8S2
Molecular Weight630.83 g/mol
Exact Mass630.23
IUPAC Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3ccc4c(c3)Cc3cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc3-4)C(C)(O)C1C2
InChIInChI=1S/C33H42O8S2/c1-30(2)20-14-26(30)32(5,34)28(16-20)40-42(36,37)22-7-9-24-18(12-22)11-19-13-23(8-10-25(19)24)43(38,39)41-29-17-21-15-27(31(21,3)4)33(29,6)35/h7-10,12-13,20-21,26-29,34-35H,11,14-17H2,1-6H3
InChIKeyCRCPMQXDNMMZMC-UHFFFAOYSA-N
XLogP5.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate?
The IUPAC name of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate (CID 89027599) is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate.
What is the SMILES notation for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate?
The canonical SMILES for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate is CC1(C)C2CC(OS(=O)(=O)c3ccc4c(c3)Cc3cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc3-4)C(C)(O)C1C2.
What is the InChIKey of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate?
The InChIKey is CRCPMQXDNMMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O8S2/c1-30(2)20-14-26(30)32(5,34)28(16-20)40-42(36,37)22-7-9-24-18(12-22)11-19-13-23(8-10-25(19)24)43(38,39)41-29-17-21-15-27(31(21,3)4)33(29,6)35/h7-10,12-13,20-21,26-29,34-35H,11,14-17H2,1-6H3.
What are the key properties of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate?
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate has a molecular weight of 630.83 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 9H-fluorene-2,7-disulfonate is sourced from PubChem (CID 89027599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).