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Sulforhodamine 101

CAT: 0572-TRC-S689120-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S689120-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60311-02-6
Synonyms
Sulforhodamine 640; LC 6600; SR 101; 9-(2,4-Disulfophenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium Hydroxide Inner Salt
Hazard Statement
No Data Available
Smiles
OS(=O)(=O)c1ccc(c2c3cc4CCCN5CCCc(c45)c3[o+]c6c7CCCN8CCCc(cc26)c78)c(c1)S(=O)(=O)[O-]
Molecular Formula
C31H30N2O7S2
Molecular Weight
606.71
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Sulforhodamine 101
CAS Number60311-02-6
PubChem CID122180
IUPAC Name2-(3-oxa-23-aza-9-azoniaheptacyclo[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-16-yl)-5-sulfobenzenesulfonate
Molecular FormulaC31H30N2O7S2
Molecular Weight606.7
XLogP2.2
Topological Polar Surface Area144
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count42
Formal Charge0
Complexity1450
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)O)S(=O)(=O)[O-])CCC7
InChI
InChI=1S/C31H30N2O7S2/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)
InChIKey
COIVODZMVVUETJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulforhodamine 101
CAS: 60311-02-6
CID: 122180
Formula: C31H30N2O7S2
MW: 606.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.7
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass606.14944365
Monoisotopic Mass606.14944365
Topological Polar Surface Area144 Ų
Heavy Atom Count42
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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