[3-(methanesulfonamido)phenyl] methanesulfonate

C8H11NO5S2 — CID 5324917

IUPAC[3-(methanesulfonamido)phenyl] methanesulfonate
SMILESCS(=O)(=O)Nc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C8H11NO5S2/c1-15(10,11)9-7-4-3-5-8(6-7)14-16(2,12)13/h3-6,9H,1-2H3
InChIKeyBCBXDGOLSLHUON-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.40
Rot. Bonds4

About [3-(methanesulfonamido)phenyl] methanesulfonate

[3-(methanesulfonamido)phenyl] methanesulfonate (PubChem CID 5324917) has the molecular formula C8H11NO5S2 and a molecular weight of 265.31 g/mol. Its IUPAC name is [3-(methanesulfonamido)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(methanesulfonamido)phenyl] methanesulfonate
PubChem CID5324917
Molecular FormulaC8H11NO5S2
Molecular Weight265.31 g/mol
Exact Mass265.01
IUPAC Name[3-(methanesulfonamido)phenyl] methanesulfonate
SMILESCS(=O)(=O)Nc1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C8H11NO5S2/c1-15(10,11)9-7-4-3-5-8(6-7)14-16(2,12)13/h3-6,9H,1-2H3
InChIKeyBCBXDGOLSLHUON-UHFFFAOYSA-N
XLogP0.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(methanesulfonamido)phenyl] methanesulfonate?
The IUPAC name of [3-(methanesulfonamido)phenyl] methanesulfonate (CID 5324917) is [3-(methanesulfonamido)phenyl] methanesulfonate.
What is the SMILES notation for [3-(methanesulfonamido)phenyl] methanesulfonate?
The canonical SMILES for [3-(methanesulfonamido)phenyl] methanesulfonate is CS(=O)(=O)Nc1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-(methanesulfonamido)phenyl] methanesulfonate?
The InChIKey is BCBXDGOLSLHUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S2/c1-15(10,11)9-7-4-3-5-8(6-7)14-16(2,12)13/h3-6,9H,1-2H3.
What are the key properties of [3-(methanesulfonamido)phenyl] methanesulfonate?
[3-(methanesulfonamido)phenyl] methanesulfonate has a molecular weight of 265.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methanesulfonamido)phenyl] methanesulfonate is sourced from PubChem (CID 5324917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).