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

C27H18F6O6S4 — CID 102431969

IUPAC4-[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
SMILESCC12SC(c3ccc(S(=O)(=O)O)cc3)=CC1=C1C(=C3C=C(c4ccc(S(=O)(=O)O)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H18F6O6S4/c1-23-17(11-19(40-23)13-3-7-15(8-4-13)42(34,35)36)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(41-24(18,23)2)14-5-9-16(10-6-14)43(37,38)39/h3-12H,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyAVCKXUSHXPINMP-UHFFFAOYSA-N
MW680.69 g/mol
LogP7.10
Rot. Bonds4

About 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

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 (PubChem CID 102431969) has the molecular formula C27H18F6O6S4 and a molecular weight of 680.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID102431969
Molecular FormulaC27H18F6O6S4
Molecular Weight680.69 g/mol
Exact Mass679.99
IUPAC Name4-[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
SMILESCC12SC(c3ccc(S(=O)(=O)O)cc3)=CC1=C1C(=C3C=C(c4ccc(S(=O)(=O)O)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H18F6O6S4/c1-23-17(11-19(40-23)13-3-7-15(8-4-13)42(34,35)36)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(41-24(18,23)2)14-5-9-16(10-6-14)43(37,38)39/h3-12H,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyAVCKXUSHXPINMP-UHFFFAOYSA-N
XLogP7.10
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 57.10
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 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 with MolForge

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Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
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
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12SC(c3ccc(S(=O)(=O)O)cc3)=CC1=C1C(=C3C=C(c4ccc(S(=O)(=O)O)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 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?
The InChIKey is AVCKXUSHXPINMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O6S4/c1-23-17(11-19(40-23)13-3-7-15(8-4-13)42(34,35)36)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(41-24(18,23)2)14-5-9-16(10-6-14)43(37,38)39/h3-12H,1-2H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 680.69 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102431969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).