sodium 3-butoxycarbonylbenzenesulfonate

C11H13NaO5S — CID 23704490

IUPACsodium 3-butoxycarbonylbenzenesulfonate
SMILESCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H14O5S.Na/c1-2-3-7-16-11(12)9-5-4-6-10(8-9)17(13,14)15;/h4-6,8H,2-3,7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyWWXDVWDLLSSZBM-UHFFFAOYSA-M
MW280.28 g/mol
LogP-1.45
Rot. Bonds5

About sodium 3-butoxycarbonylbenzenesulfonate

sodium 3-butoxycarbonylbenzenesulfonate (PubChem CID 23704490) has the molecular formula C11H13NaO5S and a molecular weight of 280.28 g/mol. Its IUPAC name is sodium 3-butoxycarbonylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-butoxycarbonylbenzenesulfonate
PubChem CID23704490
Molecular FormulaC11H13NaO5S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Namesodium 3-butoxycarbonylbenzenesulfonate
SMILESCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C11H14O5S.Na/c1-2-3-7-16-11(12)9-5-4-6-10(8-9)17(13,14)15;/h4-6,8H,2-3,7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyWWXDVWDLLSSZBM-UHFFFAOYSA-M
XLogP-1.45
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
dodecyl 3-sulfamoylbenzoate
CID 57216303
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
heptyl 3-chlorosulfonylbenzoate
CID 65374308
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721
(111C)butyl benzoate
CID 11994383
barium(2+);bis(3,4-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698769
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711

Frequently Asked Questions

What is the IUPAC name of sodium 3-butoxycarbonylbenzenesulfonate?
The IUPAC name of sodium 3-butoxycarbonylbenzenesulfonate (CID 23704490) is sodium 3-butoxycarbonylbenzenesulfonate.
What is the SMILES notation for sodium 3-butoxycarbonylbenzenesulfonate?
The canonical SMILES for sodium 3-butoxycarbonylbenzenesulfonate is CCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-butoxycarbonylbenzenesulfonate?
The InChIKey is WWXDVWDLLSSZBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O5S.Na/c1-2-3-7-16-11(12)9-5-4-6-10(8-9)17(13,14)15;/h4-6,8H,2-3,7H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-butoxycarbonylbenzenesulfonate?
sodium 3-butoxycarbonylbenzenesulfonate has a molecular weight of 280.28 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butoxycarbonylbenzenesulfonate is sourced from PubChem (CID 23704490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).