12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid

C21H10F6O6S4 — CID 102333733

IUPAC12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)SC1C2=C2C(=C3c4ccc(S(=O)(=O)O)cc4SC31)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C21H10F6O6S4/c22-19(23)15-13-9-3-1-7(36(28,29)30)5-11(9)34-17(13)18-14(16(15)20(24,25)21(19,26)27)10-4-2-8(37(31,32)33)6-12(10)35-18/h1-6,17-18H,(H,28,29,30)(H,31,32,33)
InChIKeyBZXAXBXAIZPUIH-UHFFFAOYSA-N
MW600.56 g/mol
LogP5.27
Rot. Bonds2

About 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid

12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid (PubChem CID 102333733) has the molecular formula C21H10F6O6S4 and a molecular weight of 600.56 g/mol. Its IUPAC name is 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid.

Molecular Properties

Compound Name12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
PubChem CID102333733
Molecular FormulaC21H10F6O6S4
Molecular Weight600.56 g/mol
Exact Mass599.93
IUPAC Name12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)SC1C2=C2C(=C3c4ccc(S(=O)(=O)O)cc4SC31)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C21H10F6O6S4/c22-19(23)15-13-9-3-1-7(36(28,29)30)5-11(9)34-17(13)18-14(16(15)20(24,25)21(19,26)27)10-4-2-8(37(31,32)33)6-12(10)35-18/h1-6,17-18H,(H,28,29,30)(H,31,32,33)
InChIKeyBZXAXBXAIZPUIH-UHFFFAOYSA-N
XLogP5.27
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-methylidenefluorene-2,7-disulfonic acid
CID 130291005
2-methyl-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
CID 129147850
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
3-hydroxy-4-(2-hydroxyphenyl)benzenesulfonic acid
CID 141399633
CID 88515722
CID 88515722
azane;3-ethyl-2-[(3-ethyl-6-sulfo-2H-1,3-benzothiazol-2-yl)diazenyl]-2H-1,3-benzothiazole-6-sulfonic acid
CID 175312592
4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(4-sulfophenyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]benzenesulfonic acid
CID 102431969
4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid
CID 122386727
1,4-dioxonaphthalene-2,6-disulfonic acid
CID 138620633
2,3-dioxo-1H-indole-5-sulfonic acid;hydrochloride
CID 87793086
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
7-methyl-9-methylidenefluorene-2-sulfonic acid
CID 130287289

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid?
The IUPAC name of 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid (CID 102333733) is 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid.
What is the SMILES notation for 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid?
The canonical SMILES for 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)SC1C2=C2C(=C3c4ccc(S(=O)(=O)O)cc4SC31)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid?
The InChIKey is BZXAXBXAIZPUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6O6S4/c22-19(23)15-13-9-3-1-7(36(28,29)30)5-11(9)34-17(13)18-14(16(15)20(24,25)21(19,26)27)10-4-2-8(37(31,32)33)6-12(10)35-18/h1-6,17-18H,(H,28,29,30)(H,31,32,33).
What are the key properties of 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid?
12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid has a molecular weight of 600.56 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,13,13,14,14-hexafluoro-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene-6,20-disulfonic acid is sourced from PubChem (CID 102333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).