60311-02-6|Sulforhodamine 101|sulforhodamine 101|16-(4-sulfo-2-sulfonatophenyl)-3λ...

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16-(4-sulfo-2-sulfonatophenyl)-3λ⁴-oxa-9,23-diazaheptacyclo[17.7.1.1⁵,⁹.0²,¹⁷.0⁴,¹⁵.0²³,²⁷.0¹³,²⁸]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium: ChemBase ID: 129651; Molecular Formular: C31H30N2O7S2; Molecular Mass: 606.7091; Monoisotopic Mass: 606.14944331
SMILES and InChIs

SMILES:
[O-]S(=O)(=O)c1cc(S(=O)(=O)O)ccc1c1c2cc3c4c(CCCN4CCC3)c2[o+]c2c3CCCN4CCCc(c34)cc12
Canonical SMILES:
[O-]S(=O)(=O)c1cc(ccc1c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)O
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
Cite this record CBID:129651 http://www.chembase.cn/molecule-129651.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

16-(4-sulfo-2-sulfonatophenyl)-3λ⁴-oxa-9,23-diazaheptacyclo[17.7.1.1⁵,⁹.0²,¹⁷.0⁴,¹⁵.0²³,²⁷.0¹³,²⁸]octacosa-1,3,5(28),13,15,17,19(27)-heptaen-3-ylium

IUPAC Traditional name

sulforhodamine 101

Synonyms

Sulforhodamine 101

CAS Number

60311-02-6

Beilstein Number

3582548

PubChem SID

162223940

PubChem CID

122180

Wikipedia Title

Sulforhodamine_101

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Sulforhodamine_101
PubChem	122180

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Sulforhodamine_101
PubChem	122180

CALCULATED PROPERTIES

JChem

Acid pKa	-2.542641	H Acceptors	8
H Donor	1	LogD (pH = 5.5)	1.4272039
LogD (pH = 7.4)	1.4254725	Log P	4.0481887
Molar Refractivity	162.3731 cm³	Polarizability	65.0186 Å³
Polar Surface Area	131.19 Å²	Rotatable Bonds	2
Lipinski's Rule of Five	false