sodium 3-butylheptane-1-sulfonate

C11H23NaO3S — CID 175269383

IUPACsodium 3-butylheptane-1-sulfonate
SMILESCCCCC(CCCC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O3S.Na/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyLVYFGECJLWOXIX-UHFFFAOYSA-M
MW258.36 g/mol
LogP-0.08
Rot. Bonds9

About sodium 3-butylheptane-1-sulfonate

sodium 3-butylheptane-1-sulfonate (PubChem CID 175269383) has the molecular formula C11H23NaO3S and a molecular weight of 258.36 g/mol. Its IUPAC name is sodium 3-butylheptane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-butylheptane-1-sulfonate
PubChem CID175269383
Molecular FormulaC11H23NaO3S
Molecular Weight258.36 g/mol
Exact Mass258.13
IUPAC Namesodium 3-butylheptane-1-sulfonate
SMILESCCCCC(CCCC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O3S.Na/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyLVYFGECJLWOXIX-UHFFFAOYSA-M
XLogP-0.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.08
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

lithium butane-1-sulfonate
CID 23684871
sodium;pentane-1-sulfonate;hydrate
CID 23693099
sodium dodecane-1-sulfonate
CID 23665726
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
3-ethyl-1-(3-ethylheptylsulfonyl)heptane
CID 57030599
sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate
CID 88641654
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
aluminum tris(butane-1-sulfonate)
CID 158588198
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
silver pentadecane-1-sulfonate
CID 102573896

Frequently Asked Questions

What is the IUPAC name of sodium 3-butylheptane-1-sulfonate?
The IUPAC name of sodium 3-butylheptane-1-sulfonate (CID 175269383) is sodium 3-butylheptane-1-sulfonate.
What is the SMILES notation for sodium 3-butylheptane-1-sulfonate?
The canonical SMILES for sodium 3-butylheptane-1-sulfonate is CCCCC(CCCC)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-butylheptane-1-sulfonate?
The InChIKey is LVYFGECJLWOXIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O3S.Na/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-butylheptane-1-sulfonate?
sodium 3-butylheptane-1-sulfonate has a molecular weight of 258.36 g/mol, XLogP of -0.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butylheptane-1-sulfonate is sourced from PubChem (CID 175269383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).