lithium 3-(methanesulfonamido)benzenesulfonate

C7H8LiNO5S2 — CID 58858821

IUPAClithium 3-(methanesulfonamido)benzenesulfonate
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C7H9NO5S2.Li/c1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;/h2-5,8H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPMIFCOFCUBCTOI-UHFFFAOYSA-M
MW257.22 g/mol
LogP-3.03
Rot. Bonds3

About lithium 3-(methanesulfonamido)benzenesulfonate

lithium 3-(methanesulfonamido)benzenesulfonate (PubChem CID 58858821) has the molecular formula C7H8LiNO5S2 and a molecular weight of 257.22 g/mol. Its IUPAC name is lithium 3-(methanesulfonamido)benzenesulfonate.

Molecular Properties

Compound Namelithium 3-(methanesulfonamido)benzenesulfonate
PubChem CID58858821
Molecular FormulaC7H8LiNO5S2
Molecular Weight257.22 g/mol
Exact Mass257.00
IUPAC Namelithium 3-(methanesulfonamido)benzenesulfonate
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C7H9NO5S2.Li/c1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;/h2-5,8H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyPMIFCOFCUBCTOI-UHFFFAOYSA-M
XLogP-3.03
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
CID 20769669
tetralithium;5-[[3-[(3,5-disulfonatophenyl)sulfamoyl]-5-(methanesulfonamido)phenyl]sulfonylamino]benzene-1,3-disulfonate
CID 58862742
5-[(3-methylsulfonylphenyl)sulfonylamino]benzene-1,3-disulfonate
CID 176777217
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
potassium;methane;3-[(3-methylsulfinylphenyl)sulfonylamino]benzenesulfonate
CID 159894776
molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
CID 171098076
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
sodium 3-methylbenzenesulfonate
CID 23684709
N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
CID 42941938

Frequently Asked Questions

What is the IUPAC name of lithium 3-(methanesulfonamido)benzenesulfonate?
The IUPAC name of lithium 3-(methanesulfonamido)benzenesulfonate (CID 58858821) is lithium 3-(methanesulfonamido)benzenesulfonate.
What is the SMILES notation for lithium 3-(methanesulfonamido)benzenesulfonate?
The canonical SMILES for lithium 3-(methanesulfonamido)benzenesulfonate is CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 3-(methanesulfonamido)benzenesulfonate?
The InChIKey is PMIFCOFCUBCTOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO5S2.Li/c1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;/h2-5,8H,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 3-(methanesulfonamido)benzenesulfonate?
lithium 3-(methanesulfonamido)benzenesulfonate has a molecular weight of 257.22 g/mol, XLogP of -3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(methanesulfonamido)benzenesulfonate is sourced from PubChem (CID 58858821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).