sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate

C13H19NaO3S — CID 139750072

IUPACsodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate
SMILESCC(C)Cc1ccc([C@H](C)CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-17(14,15)16;/h4-7,10-11H,8-9H2,1-3H3,(H,14,15,16);/q;+1/p-1/t11-;/m1./s1
InChIKeyYUXMZECOEOGWKA-RFVHGSKJSA-M
MW278.35 g/mol
LogP-0.46
Rot. Bonds5

About sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate

sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate (PubChem CID 139750072) has the molecular formula C13H19NaO3S and a molecular weight of 278.35 g/mol. Its IUPAC name is sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate
PubChem CID139750072
Molecular FormulaC13H19NaO3S
Molecular Weight278.35 g/mol
Exact Mass278.10
IUPAC Namesodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate
SMILESCC(C)Cc1ccc([C@H](C)CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H20O3S.Na/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-17(14,15)16;/h4-7,10-11H,8-9H2,1-3H3,(H,14,15,16);/q;+1/p-1/t11-;/m1./s1
InChIKeyYUXMZECOEOGWKA-RFVHGSKJSA-M
XLogP-0.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
CID 11043315
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
1-(1-methoxypropan-2-yl)-4-(2-methylpropyl)benzene
CID 134395846
2-(3-methylbutan-2-ylsulfonyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 107759222
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
2-[4-(2-methylpropyl)phenyl]propyl hypochlorite
CID 70617682
4-(2-methylpropyl)-N-[1-(4-propylphenyl)ethyl]benzenesulfonamide
CID 22204673
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
4-(2-methylpropyl)-N-(1-phenylethyl)benzenesulfonamide
CID 19680813
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate (CID 139750072) is sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate is CC(C)Cc1ccc([C@H](C)CS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate?
The InChIKey is YUXMZECOEOGWKA-RFVHGSKJSA-M. The full InChI is InChI=1S/C13H20O3S.Na/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-17(14,15)16;/h4-7,10-11H,8-9H2,1-3H3,(H,14,15,16);/q;+1/p-1/t11-;/m1./s1.
What are the key properties of sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate?
sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate has a molecular weight of 278.35 g/mol, XLogP of -0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[4-(2-methylpropyl)phenyl]propane-1-sulfonate is sourced from PubChem (CID 139750072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).