6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid

C24H8O12S2 — CID 59687831

IUPAC6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid
SMILESO=C1OC(=O)c2cc(SOOO)c3c4ccc5c6c(cc(S(=O)(=O)O)c(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H8O12S2/c25-21-9-4-2-8-18-14(38(30,31)32)6-12-16-10(22(26)34-24(12)28)3-1-7(20(16)18)17-13(37-36-35-29)5-11(23(27)33-21)15(9)19(8)17/h1-6,29H,(H,30,31,32)
InChIKeyCQVGTWQZJVDEAZ-UHFFFAOYSA-N
MW552.45 g/mol
LogP4.03
Rot. Bonds4

About 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid

6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid (PubChem CID 59687831) has the molecular formula C24H8O12S2 and a molecular weight of 552.45 g/mol. Its IUPAC name is 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid.

Molecular Properties

Compound Name6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid
PubChem CID59687831
Molecular FormulaC24H8O12S2
Molecular Weight552.45 g/mol
Exact Mass551.95
IUPAC Name6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid
SMILESO=C1OC(=O)c2cc(SOOO)c3c4ccc5c6c(cc(S(=O)(=O)O)c(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H8O12S2/c25-21-9-4-2-8-18-14(38(30,31)32)6-12-16-10(22(26)34-24(12)28)3-1-7(20(16)18)17-13(37-36-35-29)5-11(23(27)33-21)15(9)19(8)17/h1-6,29H,(H,30,31,32)
InChIKeyCQVGTWQZJVDEAZ-UHFFFAOYSA-N
XLogP4.03
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid?
The IUPAC name of 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid (CID 59687831) is 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid.
What is the SMILES notation for 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid?
The canonical SMILES for 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid is O=C1OC(=O)c2cc(SOOO)c3c4ccc5c6c(cc(S(=O)(=O)O)c(c7ccc1c2c73)c64)C(=O)OC5=O.
What is the InChIKey of 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid?
The InChIKey is CQVGTWQZJVDEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8O12S2/c25-21-9-4-2-8-18-14(38(30,31)32)6-12-16-10(22(26)34-24(12)28)3-1-7(20(16)18)17-13(37-36-35-29)5-11(23(27)33-21)15(9)19(8)17/h1-6,29H,(H,30,31,32).
What are the key properties of 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid?
6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid has a molecular weight of 552.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-sulfonic acid is sourced from PubChem (CID 59687831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).