sodium 2-(3-methylbutyl)benzenesulfonate

C11H15NaO3S — CID 156759154

IUPACsodium 2-(3-methylbutyl)benzenesulfonate
SMILESCC(C)CCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H16O3S.Na/c1-9(2)7-8-10-5-3-4-6-11(10)15(12,13)14;/h3-6,9H,7-8H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyGCTLRMILCGTPHZ-UHFFFAOYSA-M
MW250.29 g/mol
LogP-0.82
Rot. Bonds4

About sodium 2-(3-methylbutyl)benzenesulfonate

sodium 2-(3-methylbutyl)benzenesulfonate (PubChem CID 156759154) has the molecular formula C11H15NaO3S and a molecular weight of 250.29 g/mol. Its IUPAC name is sodium 2-(3-methylbutyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(3-methylbutyl)benzenesulfonate
PubChem CID156759154
Molecular FormulaC11H15NaO3S
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Namesodium 2-(3-methylbutyl)benzenesulfonate
SMILESCC(C)CCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H16O3S.Na/c1-9(2)7-8-10-5-3-4-6-11(10)15(12,13)14;/h3-6,9H,7-8H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyGCTLRMILCGTPHZ-UHFFFAOYSA-M
XLogP-0.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.82
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

sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
2-(3-methylbutyl)benzenesulfinate
CID 70411167
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-methylbutyl)benzenesulfonate?
The IUPAC name of sodium 2-(3-methylbutyl)benzenesulfonate (CID 156759154) is sodium 2-(3-methylbutyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(3-methylbutyl)benzenesulfonate?
The canonical SMILES for sodium 2-(3-methylbutyl)benzenesulfonate is CC(C)CCc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-methylbutyl)benzenesulfonate?
The InChIKey is GCTLRMILCGTPHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O3S.Na/c1-9(2)7-8-10-5-3-4-6-11(10)15(12,13)14;/h3-6,9H,7-8H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(3-methylbutyl)benzenesulfonate?
sodium 2-(3-methylbutyl)benzenesulfonate has a molecular weight of 250.29 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-methylbutyl)benzenesulfonate is sourced from PubChem (CID 156759154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).