CAS 4065-45-6|5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid|5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid|2-HYDROXY-4-METHOXY-5-SULFOBENZOPHENONE|sungard|2-Hydroxy-4-methoxybenzophenone-5...

General Information

Structure

Molecular Formula

C₁₄H₁₂O₆S

Molecular Mass

308.30648

Exact Mass

308.0354591

Charge

InChI

InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

InChIKey

CXVGEDCSTKKODG-UHFFFAOYSA-N

Canonic Smiles

COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1

Isomeric Smiles

O=C(c1c(cc(c(c1)S(=O)(=O)O)OC)O)c1ccccc1

Calculated Properties

JChem

Acid pKa

-2.415744

H Acceptors

H Donor

LogD (pH = 5.5)

0.39052874

LogD (pH = 7.4)

-0.43915462

Log P

2.802269

Molar Refractivity

75.7001

Polarizability

29.75385

Polar Surface Area

100.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

Synonyms

2-HYDROXY-4-METHOXY-5-SULFOBENZOPHENONE5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid2-Hydroxy-4-methoxybenzophenone-5-sulphonic acidHMBS舒利苯酮Sulisobenzone5-苯甲酰基-4-羟基-2-甲氧基苯磺酸5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid hydrate2-羟基-4-甲氧基二苯甲酮-5-磺酸水合物5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acidUV Absorber HMBS紫外线吸收剂 HMBS5-苯甲酰基-4-羟基-2-甲氧基苯磺酸2-羟基-4-甲氧基二苯甲酮-5-磺酸Benzophenone-4Sulisobenzone2-羟基-4-甲氧基-5-磺酸二苯甲酮2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid

IUPAC Traditional name

sungard

Names and Identifiers

Registration numbers

PubChem CID

19988

PubChem SID

1620403342484980924846368

CAS Number

4065-45-6

MDL Number

MFCD00024962MFCD00977409