CAS 62625-31-4|CAS 2303-01-7|m-CRESOL PURPLE SODIUM SALT|m-Cresolsulfonphthalein sodium salt|3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione|3,3-bis(4-hydroxy-2-methylphenyl)-...

General Information

Structure

Molecular Formula

C₂₁H₁₈O₅S

Molecular Mass

382.42962

Exact Mass

382.08749468

Charge

InChI

InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

InChIKey

OLQIKGSZDTXODA-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)C)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1C)O

Isomeric Smiles

Cc1c(ccc(O)c1)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)cc1

Calculated Properties

JChem

Acid pKa

9.283465

H Acceptors

H Donor

LogD (pH = 5.5)

5.1354637

LogD (pH = 7.4)

5.129906

Log P

5.135535

Molar Refractivity

104.1992

Polarizability

40.17226

Polar Surface Area

83.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

m-CRESOL PURPLE SODIUM SALTm-Cresolsulfonphthalein sodium saltm-Cresolsulfonphthaleinm-CRESOL PURPLE FREE ACIDm-CRESOL PURPLEm-Cresol Purplem-Cresol Purple间甲酚紫m-Cresolsulfonephthalein3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

IUPAC name

3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione 3,3-bis(4-hydroxy-2-methylphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

IUPAC Traditional name

3,3-bis(4-hydroxy-2-methylphenyl)-2,1$l^{6}-benzoxathiole-1,1-dione 3,3-bis(4-hydroxy-2-methylphenyl)-2,1λ⁶-benzoxathiole-1,1-dione

Names and Identifiers

Registration numbers

EC Number

263-656-9218-960-6

CAS Number

62625-31-42303-01-7

PubChem SID

16209019724888455