sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride

C14H19NaO7S — CID 173139332

IUPACsodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCOC(=O)c1ccc(C(=O)OCCC)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C14H18O7S.Na.H/c1-3-7-20-13(15)10-5-6-11(14(16)21-8-4-2)12(9-10)22(17,18)19;;/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19);;/q;+1;-1
InChIKeyVECMIKCYWKFMGY-UHFFFAOYSA-N
MW354.36 g/mol
LogP-0.82
Rot. Bonds7

About sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride

sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride (PubChem CID 173139332) has the molecular formula C14H19NaO7S and a molecular weight of 354.36 g/mol. Its IUPAC name is sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
PubChem CID173139332
Molecular FormulaC14H19NaO7S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Namesodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
SMILESCCCOC(=O)c1ccc(C(=O)OCCC)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C14H18O7S.Na.H/c1-3-7-20-13(15)10-5-6-11(14(16)21-8-4-2)12(9-10)22(17,18)19;;/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19);;/q;+1;-1
InChIKeyVECMIKCYWKFMGY-UHFFFAOYSA-N
XLogP-0.82
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87698149
CID 87698149
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The IUPAC name of sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride (CID 173139332) is sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The canonical SMILES for sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride is CCCOC(=O)c1ccc(C(=O)OCCC)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
The InChIKey is VECMIKCYWKFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S.Na.H/c1-3-7-20-13(15)10-5-6-11(14(16)21-8-4-2)12(9-10)22(17,18)19;;/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18,19);;/q;+1;-1.
What are the key properties of sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride?
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride has a molecular weight of 354.36 g/mol, XLogP of -0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride is sourced from PubChem (CID 173139332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).