3-tert-butylheptane-2-sulfonic acid

C11H24O3S — CID 142743562

IUPAC3-tert-butylheptane-2-sulfonic acid
SMILESCCCCC(C(C)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-6-7-8-10(11(3,4)5)9(2)15(12,13)14/h9-10H,6-8H2,1-5H3,(H,12,13,14)
InChIKeyCYPSBUOUIBOWPP-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.12
Rot. Bonds5

About 3-tert-butylheptane-2-sulfonic acid

3-tert-butylheptane-2-sulfonic acid (PubChem CID 142743562) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-tert-butylheptane-2-sulfonic acid.

Molecular Properties

Compound Name3-tert-butylheptane-2-sulfonic acid
PubChem CID142743562
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name3-tert-butylheptane-2-sulfonic acid
SMILESCCCCC(C(C)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-6-7-8-10(11(3,4)5)9(2)15(12,13)14/h9-10H,6-8H2,1-5H3,(H,12,13,14)
InChIKeyCYPSBUOUIBOWPP-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyloctadecane-2-sulfonic acid
CID 90874440
3-carbamoylheptane-2-sulfonic acid
CID 122612183
nonane-5-sulfonic acid
CID 22325204
3-butyldec-7-ene-2-sulfonic acid
CID 173007982
1-hydroxypentane-1-sulfonic acid
CID 3016389
azane;tributyl(methyl)phosphanium;trifluoromethanesulfonic acid
CID 174524240
pentadecane-2-sulfonic acid
CID 22415353
dodecane-5-sulfonic acid
CID 87491021
dodecane-2-sulfonic acid
CID 18963549
5-(disulfanyl)nonane-2,3-disulfonic acid
CID 87520094
3-methyl-2-(3-methylheptan-2-ylsulfonyl)heptane
CID 141263749
3-(1-chloroethyl)-2,2-dimethyltetradecane
CID 57214058

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylheptane-2-sulfonic acid?
The IUPAC name of 3-tert-butylheptane-2-sulfonic acid (CID 142743562) is 3-tert-butylheptane-2-sulfonic acid.
What is the SMILES notation for 3-tert-butylheptane-2-sulfonic acid?
The canonical SMILES for 3-tert-butylheptane-2-sulfonic acid is CCCCC(C(C)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-tert-butylheptane-2-sulfonic acid?
The InChIKey is CYPSBUOUIBOWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-6-7-8-10(11(3,4)5)9(2)15(12,13)14/h9-10H,6-8H2,1-5H3,(H,12,13,14).
What are the key properties of 3-tert-butylheptane-2-sulfonic acid?
3-tert-butylheptane-2-sulfonic acid has a molecular weight of 236.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylheptane-2-sulfonic acid is sourced from PubChem (CID 142743562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).