potassium 2-propoxycarbonylbenzenesulfonate

C10H11KO5S — CID 87060428

IUPACpotassium 2-propoxycarbonylbenzenesulfonate
SMILESCCCOC(=O)c1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H12O5S.K/c1-2-7-15-10(11)8-5-3-4-6-9(8)16(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyUKCQMYVWCIFBOW-UHFFFAOYSA-M
MW282.36 g/mol
LogP-1.84
Rot. Bonds4

About potassium 2-propoxycarbonylbenzenesulfonate

potassium 2-propoxycarbonylbenzenesulfonate (PubChem CID 87060428) has the molecular formula C10H11KO5S and a molecular weight of 282.36 g/mol. Its IUPAC name is potassium 2-propoxycarbonylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-propoxycarbonylbenzenesulfonate
PubChem CID87060428
Molecular FormulaC10H11KO5S
Molecular Weight282.36 g/mol
Exact Mass282.00
IUPAC Namepotassium 2-propoxycarbonylbenzenesulfonate
SMILESCCCOC(=O)c1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H12O5S.K/c1-2-7-15-10(11)8-5-3-4-6-9(8)16(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyUKCQMYVWCIFBOW-UHFFFAOYSA-M
XLogP-1.84
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-1.84
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

propyl 2-methylbenzoate
CID 23432654
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
decyl 2-sulfamoylbenzoate
CID 139665617
potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate
CID 101307992
heptyl 2-chlorosulfonylbenzoate
CID 87744508
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
potassium 2,3-bis[[(E)-hexadec-4-enoxy]carbonyl]benzenesulfonate
CID 101308636
potassium 2,3-bis[[(E)-tridec-6-enoxy]carbonyl]benzenesulfonate
CID 101308314
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059

Frequently Asked Questions

What is the IUPAC name of potassium 2-propoxycarbonylbenzenesulfonate?
The IUPAC name of potassium 2-propoxycarbonylbenzenesulfonate (CID 87060428) is potassium 2-propoxycarbonylbenzenesulfonate.
What is the SMILES notation for potassium 2-propoxycarbonylbenzenesulfonate?
The canonical SMILES for potassium 2-propoxycarbonylbenzenesulfonate is CCCOC(=O)c1ccccc1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-propoxycarbonylbenzenesulfonate?
The InChIKey is UKCQMYVWCIFBOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5S.K/c1-2-7-15-10(11)8-5-3-4-6-9(8)16(12,13)14;/h3-6H,2,7H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 2-propoxycarbonylbenzenesulfonate?
potassium 2-propoxycarbonylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of -1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-propoxycarbonylbenzenesulfonate is sourced from PubChem (CID 87060428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).