[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate

C18H24O18S6 — CID 159669792

IUPAC[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.CS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/2C9H12O9S3/c2*1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h2*4-6H,1-3H3
InChIKeyMTVWOORKTWQIIW-UHFFFAOYSA-N
MW720.77 g/mol
LogP-0.60
Rot. Bonds12

About [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate

[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate (PubChem CID 159669792) has the molecular formula C18H24O18S6 and a molecular weight of 720.77 g/mol. Its IUPAC name is [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
PubChem CID159669792
Molecular FormulaC18H24O18S6
Molecular Weight720.77 g/mol
Exact Mass719.93
IUPAC Name[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.CS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O
InChIInChI=1S/2C9H12O9S3/c2*1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h2*4-6H,1-3H3
InChIKeyMTVWOORKTWQIIW-UHFFFAOYSA-N
XLogP-0.60
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
(7-fluoronaphthalen-1-yl) methanesulfonate
CID 87898850
(2-hydroxyphenyl) methanesulfonate
CID 13248339
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
4,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10092133
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
phenanthren-9-yl methanesulfonate
CID 18424515
[2-[(2-methylsulfonyloxyphenyl)disulfanyl]phenyl] methanesulfonate
CID 87179343
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate
CID 101078918
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The IUPAC name of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate (CID 159669792) is [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate.
What is the SMILES notation for [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The canonical SMILES for [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.CS(=O)(=O)Oc1cccc(OS(C)(=O)=O)c1OS(C)(=O)=O.
What is the InChIKey of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
The InChIKey is MTVWOORKTWQIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O9S3/c2*1-19(10,11)16-7-5-4-6-8(17-20(2,12)13)9(7)18-21(3,14)15/h2*4-6H,1-3H3.
What are the key properties of [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate?
[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate has a molecular weight of 720.77 g/mol, XLogP of -0.60, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate is sourced from PubChem (CID 159669792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).