16-(4-sulfo-2-sulfonatophenyl)-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium hydrate

• ChemBase ID: 158593
• Molecular Formular: C31H32N2O8S2
• Molecular Mass: 624.72438
• Monoisotopic Mass: 624.16000799
• SMILES: c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)[O-])C1=c2cc3c4=[N+](CCC3)CCCc4c2Oc2c1cc1c3c2CCCN3CCC1.O
• Canonical SMILES: [O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)O.O
• InChI: InChI=1S/C31H30N2O7S2.H2O/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31;/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39);1H2
• InChIKey: JFDOOLXVXSTXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(4-sulfo-2-sulfonatophenyl)-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium hydrate
• IUPAC Traditional name: 16-(4-sulfo-2-sulfonatophenyl)-3-oxa-9λ^5,23-diazaheptacyclo[17.7.1.1^5,^9.0^2,^1^7.0^4,^1^5.0^2^3,^2^7.0^1^3,^2^8]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium hydrate
• Synonyms: Sulforhodamine 101 hydrate

Database IDs

• CAS Number: 123333-78-8
• EC Number: 262-159-4
• MDL Number: MFCD00150016
• PubChem SID: 162252729; 24857186
• PubChem CID: 56845822

CALCULATED PROPERTIES

• Acid pKa: -2.6006768
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.25706708
• LogD (pH = 7.4): 0.15974057
• Log P: 1.4836837
• Molar Refractivity: 182.067 cm^3
• Polarizability: 61.6624 Å^3
• Polar Surface Area: 127.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 576 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~95%
• Empirical Formula (Hill Notation): C31H30N2O7S2 · xH2O

DETAILS

Sigma Aldrich - 284912

Application
Suitable as laser dye