sodium (3-methoxycarbonylphenyl)methanesulfonate

C9H9NaO5S — CID 112705013

IUPACsodium (3-methoxycarbonylphenyl)methanesulfonate
SMILESCOC(=O)c1cccc(CS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-14-9(10)8-4-2-3-7(5-8)6-15(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyGOYBMHILLXPWIC-UHFFFAOYSA-M
MW252.22 g/mol
LogP-2.48
Rot. Bonds3

About sodium (3-methoxycarbonylphenyl)methanesulfonate

sodium (3-methoxycarbonylphenyl)methanesulfonate (PubChem CID 112705013) has the molecular formula C9H9NaO5S and a molecular weight of 252.22 g/mol. Its IUPAC name is sodium (3-methoxycarbonylphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium (3-methoxycarbonylphenyl)methanesulfonate
PubChem CID112705013
Molecular FormulaC9H9NaO5S
Molecular Weight252.22 g/mol
Exact Mass252.01
IUPAC Namesodium (3-methoxycarbonylphenyl)methanesulfonate
SMILESCOC(=O)c1cccc(CS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-14-9(10)8-4-2-3-7(5-8)6-15(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyGOYBMHILLXPWIC-UHFFFAOYSA-M
XLogP-2.48
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-propylbenzoate
CID 12861009
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
CID 79378388
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of sodium (3-methoxycarbonylphenyl)methanesulfonate?
The IUPAC name of sodium (3-methoxycarbonylphenyl)methanesulfonate (CID 112705013) is sodium (3-methoxycarbonylphenyl)methanesulfonate.
What is the SMILES notation for sodium (3-methoxycarbonylphenyl)methanesulfonate?
The canonical SMILES for sodium (3-methoxycarbonylphenyl)methanesulfonate is COC(=O)c1cccc(CS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium (3-methoxycarbonylphenyl)methanesulfonate?
The InChIKey is GOYBMHILLXPWIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5S.Na/c1-14-9(10)8-4-2-3-7(5-8)6-15(11,12)13;/h2-5H,6H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (3-methoxycarbonylphenyl)methanesulfonate?
sodium (3-methoxycarbonylphenyl)methanesulfonate has a molecular weight of 252.22 g/mol, XLogP of -2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-methoxycarbonylphenyl)methanesulfonate is sourced from PubChem (CID 112705013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).