sodium 5-formyl-2-methoxybenzenesulfonate

C8H7NaO5S — CID 3521053

IUPACsodium 5-formyl-2-methoxybenzenesulfonate
SMILESCOc1ccc(C=O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMGJFLYWFXJHHSI-UHFFFAOYSA-M
MW238.20 g/mol
LogP-2.58
Rot. Bonds3

About sodium 5-formyl-2-methoxybenzenesulfonate

sodium 5-formyl-2-methoxybenzenesulfonate (PubChem CID 3521053) has the molecular formula C8H7NaO5S and a molecular weight of 238.20 g/mol. Its IUPAC name is sodium 5-formyl-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-formyl-2-methoxybenzenesulfonate
PubChem CID3521053
Molecular FormulaC8H7NaO5S
Molecular Weight238.20 g/mol
Exact Mass237.99
IUPAC Namesodium 5-formyl-2-methoxybenzenesulfonate
SMILESCOc1ccc(C=O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O5S.Na/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyMGJFLYWFXJHHSI-UHFFFAOYSA-M
XLogP-2.58
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-formyl-2-methoxybenzenesulfonate
CID 134891952
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
sodium 5-(3-aminopropyl)-2-methoxybenzenesulfonate
CID 170867429
4-methoxy-3-nitrobenzaldehyde
CID 700608
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740

Frequently Asked Questions

What is the IUPAC name of sodium 5-formyl-2-methoxybenzenesulfonate?
The IUPAC name of sodium 5-formyl-2-methoxybenzenesulfonate (CID 3521053) is sodium 5-formyl-2-methoxybenzenesulfonate.
What is the SMILES notation for sodium 5-formyl-2-methoxybenzenesulfonate?
The canonical SMILES for sodium 5-formyl-2-methoxybenzenesulfonate is COc1ccc(C=O)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5-formyl-2-methoxybenzenesulfonate?
The InChIKey is MGJFLYWFXJHHSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S.Na/c1-13-7-3-2-6(5-9)4-8(7)14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 5-formyl-2-methoxybenzenesulfonate?
sodium 5-formyl-2-methoxybenzenesulfonate has a molecular weight of 238.20 g/mol, XLogP of -2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-formyl-2-methoxybenzenesulfonate is sourced from PubChem (CID 3521053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).