potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate

C10H14KNO6S2 — CID 59296872

IUPACpotassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
SMILESCS(=O)(=O)NCCCOc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H15NO6S2.K/c1-18(12,13)11-7-2-8-17-9-3-5-10(6-4-9)19(14,15)16;/h3-6,11H,2,7-8H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyFMZQRGNSXUKRKN-UHFFFAOYSA-M
MW347.46 g/mol
LogP-3.09
Rot. Bonds7

About potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate

potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate (PubChem CID 59296872) has the molecular formula C10H14KNO6S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
PubChem CID59296872
Molecular FormulaC10H14KNO6S2
Molecular Weight347.46 g/mol
Exact Mass346.99
IUPAC Namepotassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate
SMILESCS(=O)(=O)NCCCOc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H15NO6S2.K/c1-18(12,13)11-7-2-8-17-9-3-5-10(6-4-9)19(14,15)16;/h3-6,11H,2,7-8H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyFMZQRGNSXUKRKN-UHFFFAOYSA-M
XLogP-3.09
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]methanesulfonamide
CID 70468040
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063766
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
CID 106332599
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273

Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate?
The IUPAC name of potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate (CID 59296872) is potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate.
What is the SMILES notation for potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate?
The canonical SMILES for potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate is CS(=O)(=O)NCCCOc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate?
The InChIKey is FMZQRGNSXUKRKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO6S2.K/c1-18(12,13)11-7-2-8-17-9-3-5-10(6-4-9)19(14,15)16;/h3-6,11H,2,7-8H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate?
potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate has a molecular weight of 347.46 g/mol, XLogP of -3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-(methanesulfonamido)propoxy]benzenesulfonate is sourced from PubChem (CID 59296872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).