16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3-oxa-9$l^{5},23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium

• ChemBase ID: 102950
• Molecular Formular: C31H29ClN2O6S2
• Molecular Mass: 625.15476
• Monoisotopic Mass: 624.11555634
• SMILES: [O-]S(=O)(=O)c1c(ccc(c1)S(=O)(=O)Cl)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c1cc1CCCN3CCCc2c13
• Canonical SMILES: [O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)Cl
• InChI: InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2
• InChIKey: MPLHNVLQVRSVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[4-(chlorosulfonyl)-2-sulfonatophenyl]-3-oxa-9$l^{5},23-diazaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium; 16-[4-(chlorosulfonyl)-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
• IUPAC Traditional name: texas red
• Synonyms: Texas Red; Sulforhodamine 101 sulfonyl chloride; SULFORHODAMINE 101 ACID CHLORIDE; Sulforhodamine 101 acid chloride; Texas Red

Database IDs

• CAS Number: 82354-19-6
• MDL Number: MFCD00012406
• Beilstein Number: 8667894
• PubChem SID: 24899558; 162091237
• PubChem CID: 452705
• CHEBI ID: 51247
• Chemspider ID: 398742
• Wikipedia Title: Texas_Red

CALCULATED PROPERTIES

• Acid pKa: -2.2401292
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2947772
• LogD (pH = 7.4): 3.3000572
• Log P: 0.8309433
• Molar Refractivity: 185.6387 cm^3
• Polarizability: 63.110847 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 369 nm; λmax 587 nm (2nd)
• Fluorescence: λex 586 nm; λem 605 nm in H2O

Safety Information

• Storage Condition: 0°C, Desiccate, Store Under Nitrogen
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40-48/20/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H351-H373
• GHS Precautionary statements: P281-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: Dye Content ~75%
• Compostion: Dye content, ~75%; Dye content, 65%
• Impurities: ~1 mol/mol chloroform as solvent of crystallization; ≤15% CHCl3
• Empirical Formula (Hill Notation): C31H29ClN2O6S2

DETAILS

MP Biomedicals - 02150045

Dye Content: ~ 75%
Fluorescent label. Labeling with this compound does not interfere with enzyme activity.

Sigma Aldrich - S3388

Linkage
Mixture of the two monosulfonyl chloride derivatives of sulforhodamine 101.
包装
25 mg in poly bottle
5 mg in glass bottle