[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate

C27H24O9S3 — CID 18625063

IUPAC[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)Oc1cccc(OS(=O)(=O)Cc2ccccc2)c1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H24O9S3/c28-37(29,19-22-11-4-1-5-12-22)34-25-17-10-18-26(35-38(30,31)20-23-13-6-2-7-14-23)27(25)36-39(32,33)21-24-15-8-3-9-16-24/h1-18H,19-21H2
InChIKeyJGRMADZUZPTZEP-UHFFFAOYSA-N
MW588.68 g/mol
LogP4.41
Rot. Bonds12

About [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate

[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate (PubChem CID 18625063) has the molecular formula C27H24O9S3 and a molecular weight of 588.68 g/mol. Its IUPAC name is [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
PubChem CID18625063
Molecular FormulaC27H24O9S3
Molecular Weight588.68 g/mol
Exact Mass588.06
IUPAC Name[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)Oc1cccc(OS(=O)(=O)Cc2ccccc2)c1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H24O9S3/c28-37(29,19-22-11-4-1-5-12-22)34-25-17-10-18-26(35-38(30,31)20-23-13-6-2-7-14-23)27(25)36-39(32,33)21-24-15-8-3-9-16-24/h1-18H,19-21H2
InChIKeyJGRMADZUZPTZEP-UHFFFAOYSA-N
XLogP4.41
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-benzylsulfonyloxyphenyl)disulfanyl]phenyl] phenylmethanesulfonate
CID 87179322
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
(2-oxo-3H-1,3-benzoxazol-4-yl) phenylmethanesulfonate
CID 141170580
[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
CID 19421172
(2-oxochromen-4-yl) phenylmethanesulfonate
CID 138404222
[2-amino-5-(2,6-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123361953
(5-hydroxy-2-methylphenyl) phenylmethanesulfonate
CID 57038097
[2-amino-5-(2,3-dimethoxyphenyl)-4-hydroxyfuran-3-yl] phenylmethanesulfonate
CID 123687698
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
(2-formyl-5,6-dimethoxy-3-methylphenyl) phenylmethanesulfonate
CID 139990319

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate?
The IUPAC name of [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate (CID 18625063) is [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate.
What is the SMILES notation for [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate?
The canonical SMILES for [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)Oc1cccc(OS(=O)(=O)Cc2ccccc2)c1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate?
The InChIKey is JGRMADZUZPTZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O9S3/c28-37(29,19-22-11-4-1-5-12-22)34-25-17-10-18-26(35-38(30,31)20-23-13-6-2-7-14-23)27(25)36-39(32,33)21-24-15-8-3-9-16-24/h1-18H,19-21H2.
What are the key properties of [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate?
[2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate has a molecular weight of 588.68 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(benzylsulfonyloxy)phenyl] phenylmethanesulfonate is sourced from PubChem (CID 18625063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).