2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine

C12H20N2O9S3 — CID 3042390

IUPAC2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine
SMILESC1CNCCN1.CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O9S3.C4H10N2/c1-18(9,10)16-6-3-4-7(17-19(2,11)12)8(5-6)20(13,14)15;1-2-6-4-3-5-1/h3-5H,1-2H3,(H,13,14,15);5-6H,1-4H2
InChIKeyDYACBXXDFPHBPL-UHFFFAOYSA-N
MW432.50 g/mol
LogP-1.21
Rot. Bonds5

About 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine

2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine (PubChem CID 3042390) has the molecular formula C12H20N2O9S3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine.

Molecular Properties

Compound Name2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine
PubChem CID3042390
Molecular FormulaC12H20N2O9S3
Molecular Weight432.50 g/mol
Exact Mass432.03
IUPAC Name2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine
SMILESC1CNCCN1.CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O9S3.C4H10N2/c1-18(9,10)16-6-3-4-7(17-19(2,11)12)8(5-6)20(13,14)15;1-2-6-4-3-5-1/h3-5H,1-2H3,(H,13,14,15);5-6H,1-4H2
InChIKeyDYACBXXDFPHBPL-UHFFFAOYSA-N
XLogP-1.21
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
2,3-dihydro-1H-isoindol-5-yl methanesulfonate
CID 18630962
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
6,7-bis(methylsulfonyloxy)naphthalene-1-sulfonic acid
CID 10092132
5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810
(4-hydroxyphenyl) methanesulfonate
CID 572998
(3,4-difluorophenyl) methanesulfonate
CID 42634857
[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 10415937
sodium;3-chloro-4-methylsulfonyloxybenzenesulfonic acid;hydride
CID 173004517
2-methoxy-5-sulfooxybenzene-1,4-disulfonic acid
CID 14199597
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine?
The IUPAC name of 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine (CID 3042390) is 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine.
What is the SMILES notation for 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine?
The canonical SMILES for 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine is C1CNCCN1.CS(=O)(=O)Oc1ccc(OS(C)(=O)=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine?
The InChIKey is DYACBXXDFPHBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9S3.C4H10N2/c1-18(9,10)16-6-3-4-7(17-19(2,11)12)8(5-6)20(13,14)15;1-2-6-4-3-5-1/h3-5H,1-2H3,(H,13,14,15);5-6H,1-4H2.
What are the key properties of 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine?
2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine has a molecular weight of 432.50 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(methylsulfonyloxy)benzenesulfonic acid;piperazine is sourced from PubChem (CID 3042390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).