sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate

C20H25NaO10S2 — CID 158872572

IUPACsodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
SMILESC.C.CCCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C18H18O10S2.2CH4.Na/c1-3-8-27-18(20)13-9-12(17(19)26-2)10-16(11-13)30(24,25)28-14-4-6-15(7-5-14)29(21,22)23;;;/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,23);2*1H4;/q;;;+1/p-1
InChIKeyJCAJBTRIKRHAMO-UHFFFAOYSA-M
MW512.53 g/mol
LogP-0.01
Rot. Bonds8

About sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate

sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate (PubChem CID 158872572) has the molecular formula C20H25NaO10S2 and a molecular weight of 512.53 g/mol. Its IUPAC name is sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Namesodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
PubChem CID158872572
Molecular FormulaC20H25NaO10S2
Molecular Weight512.53 g/mol
Exact Mass512.08
IUPAC Namesodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
SMILESC.C.CCCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C18H18O10S2.2CH4.Na/c1-3-8-27-18(20)13-9-12(17(19)26-2)10-16(11-13)30(24,25)28-14-4-6-15(7-5-14)29(21,22)23;;;/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,23);2*1H4;/q;;;+1/p-1
InChIKeyJCAJBTRIKRHAMO-UHFFFAOYSA-M
XLogP-0.01
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
CID 59655655
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798

Frequently Asked Questions

What is the IUPAC name of sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate?
The IUPAC name of sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate (CID 158872572) is sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate.
What is the SMILES notation for sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate?
The canonical SMILES for sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate is C.C.CCCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Na+].
What is the InChIKey of sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate?
The InChIKey is JCAJBTRIKRHAMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O10S2.2CH4.Na/c1-3-8-27-18(20)13-9-12(17(19)26-2)10-16(11-13)30(24,25)28-14-4-6-15(7-5-14)29(21,22)23;;;/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,23);2*1H4;/q;;;+1/p-1.
What are the key properties of sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate?
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate has a molecular weight of 512.53 g/mol, XLogP of -0.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate is sourced from PubChem (CID 158872572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).