25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid

• ChemBase ID: 152746
• Molecular Formular: C28H24O16S4
• Molecular Mass: 744.74056
• Monoisotopic Mass: 743.99471869
• SMILES: c1c(cc2c(c1Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: JFYBCAFLVNKHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid
• IUPAC Traditional name: 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid
• Synonyms: 25,26,27,28-Tetrahydroxycalix[4]arene-5,11,17,23-tetrasulfonic acid; Calix[4]arene-4-sulfonic acid; 4-Sulfocalix[4]arene; 25,26,27,28-四羟基杯[4]芳烃-5,11,17,23-四磺酸; 四羟基杯[4]芳烃四磺酸; 4-磺酰杯[4]芳烃

Database IDs

• CAS Number: 112269-92-8
• MDL Number: MFCD00143375
• PubChem SID: 24879448; 162246889
• PubChem CID: 644084

CALCULATED PROPERTIES

• Acid pKa: -3.1584635
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -5.6296115
• LogD (pH = 7.4): -5.673234
• Log P: 3.8765416
• Molar Refractivity: 169.3624 cm^3
• Polarizability: 66.66902 Å^3
• Polar Surface Area: 298.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Impurities: ≤25% water
• Empirical Formula (Hill Notation): C28H24O16S4

DETAILS

Sigma Aldrich - 55523

Packaging
250 mg in poly bottle