3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid

C18H24O8S2Si — CID 10744121

IUPAC3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid
SMILESCC(C)(C)[Si]1(C(C)(C)C)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(c23)O1
InChIInChI=1S/C18H24O8S2Si/c1-17(2,3)29(18(4,5)6)25-14-9-12(27(19,20)21)7-11-8-13(28(22,23)24)10-15(26-29)16(11)14/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)
InChIKeyCZZZFRVGWBHLHS-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.15
Rot. Bonds2

About 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid

3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid (PubChem CID 10744121) has the molecular formula C18H24O8S2Si and a molecular weight of 460.60 g/mol. Its IUPAC name is 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid.

Molecular Properties

Compound Name3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid
PubChem CID10744121
Molecular FormulaC18H24O8S2Si
Molecular Weight460.60 g/mol
Exact Mass460.07
IUPAC Name3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid
SMILESCC(C)(C)[Si]1(C(C)(C)C)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(c23)O1
InChIInChI=1S/C18H24O8S2Si/c1-17(2,3)29(18(4,5)6)25-14-9-12(27(19,20)21)7-11-8-13(28(22,23)24)10-15(26-29)16(11)14/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)
InChIKeyCZZZFRVGWBHLHS-UHFFFAOYSA-N
XLogP4.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid with MolForge

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
CID 16683653
CID 16683653
naphthalene-1,3,8-trisulfonic acid
CID 18676649
4-tert-butyl-3,5-dichlorobenzenesulfonic acid
CID 134464430
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid
CID 4564160
6-ethyl-8-(methylamino)naphthalene-1,3-disulfonic acid
CID 18343811

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid?
The IUPAC name of 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid (CID 10744121) is 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid.
What is the SMILES notation for 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid?
The canonical SMILES for 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid is CC(C)(C)[Si]1(C(C)(C)C)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(c23)O1.
What is the InChIKey of 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid?
The InChIKey is CZZZFRVGWBHLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O8S2Si/c1-17(2,3)29(18(4,5)6)25-14-9-12(27(19,20)21)7-11-8-13(28(22,23)24)10-15(26-29)16(11)14/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid?
3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid has a molecular weight of 460.60 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid is sourced from PubChem (CID 10744121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).