sodium 5-methoxy-2-phenylmethoxybenzenesulfonate

C14H13NaO5S — CID 112758476

IUPACsodium 5-methoxy-2-phenylmethoxybenzenesulfonate
SMILESCOc1ccc(OCc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H14O5S.Na/c1-18-12-7-8-13(14(9-12)20(15,16)17)19-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyCGVQMYGVPHTQDZ-UHFFFAOYSA-M
MW316.31 g/mol
LogP-0.82
Rot. Bonds5

About sodium 5-methoxy-2-phenylmethoxybenzenesulfonate

sodium 5-methoxy-2-phenylmethoxybenzenesulfonate (PubChem CID 112758476) has the molecular formula C14H13NaO5S and a molecular weight of 316.31 g/mol. Its IUPAC name is sodium 5-methoxy-2-phenylmethoxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-methoxy-2-phenylmethoxybenzenesulfonate
PubChem CID112758476
Molecular FormulaC14H13NaO5S
Molecular Weight316.31 g/mol
Exact Mass316.04
IUPAC Namesodium 5-methoxy-2-phenylmethoxybenzenesulfonate
SMILESCOc1ccc(OCc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C14H14O5S.Na/c1-18-12-7-8-13(14(9-12)20(15,16)17)19-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyCGVQMYGVPHTQDZ-UHFFFAOYSA-M
XLogP-0.82
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.82
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

2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169
2,5-dimethoxy-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 3770079
2-ethynyl-4-methoxy-1-phenylmethoxybenzene
CID 154814757
sodium 2-[(4-fluorophenyl)methoxy]benzenesulfonate
CID 141013409
(3-methylsulfonyl-4-phenylmethoxyphenyl) benzoate
CID 57018899
7-methoxy-1-[(E)-2-nitroethenyl]-2-phenylmethoxynaphthalene
CID 10688195
4-methoxy-2-[(E)-2-methoxyethenyl]-1-phenylmethoxybenzene
CID 101010762
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
CID 71361016
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
[4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylphenyl]methanol
CID 142526629
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996

Frequently Asked Questions

What is the IUPAC name of sodium 5-methoxy-2-phenylmethoxybenzenesulfonate?
The IUPAC name of sodium 5-methoxy-2-phenylmethoxybenzenesulfonate (CID 112758476) is sodium 5-methoxy-2-phenylmethoxybenzenesulfonate.
What is the SMILES notation for sodium 5-methoxy-2-phenylmethoxybenzenesulfonate?
The canonical SMILES for sodium 5-methoxy-2-phenylmethoxybenzenesulfonate is COc1ccc(OCc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-methoxy-2-phenylmethoxybenzenesulfonate?
The InChIKey is CGVQMYGVPHTQDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O5S.Na/c1-18-12-7-8-13(14(9-12)20(15,16)17)19-10-11-5-3-2-4-6-11;/h2-9H,10H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-methoxy-2-phenylmethoxybenzenesulfonate?
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate has a molecular weight of 316.31 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methoxy-2-phenylmethoxybenzenesulfonate is sourced from PubChem (CID 112758476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).