3-(2-phosphanylbutan-2-yl)benzenesulfonic acid

C10H15O3PS — CID 90045602

IUPAC3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(P)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H15O3PS/c1-3-10(2,14)8-5-4-6-9(7-8)15(11,12)13/h4-7H,3,14H2,1-2H3,(H,11,12,13)
InChIKeyLAQPIVXIILRFDU-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.43
Rot. Bonds3

About 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid

3-(2-phosphanylbutan-2-yl)benzenesulfonic acid (PubChem CID 90045602) has the molecular formula C10H15O3PS and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
PubChem CID90045602
Molecular FormulaC10H15O3PS
Molecular Weight246.27 g/mol
Exact Mass246.05
IUPAC Name3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(P)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H15O3PS/c1-3-10(2,14)8-5-4-6-9(7-8)15(11,12)13/h4-7H,3,14H2,1-2H3,(H,11,12,13)
InChIKeyLAQPIVXIILRFDU-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodopropan-2-yl)benzenesulfonic acid
CID 135172115
2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
CID 22436772
3-propanoylbenzenesulfonic acid
CID 148597255
CID 87378552
CID 87378552
3-tert-butylbenzenesulfonate
CID 22438691
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
3-(methylaminomethyl)benzenesulfonic acid
CID 19897302
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
potassium;hydride;3-sulfobenzoic acid
CID 172995739
2-ethylbenzene-1,4-disulfonic acid
CID 57045221

Frequently Asked Questions

What is the IUPAC name of 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid (CID 90045602) is 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid is CCC(C)(P)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid?
The InChIKey is LAQPIVXIILRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O3PS/c1-3-10(2,14)8-5-4-6-9(7-8)15(11,12)13/h4-7H,3,14H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid?
3-(2-phosphanylbutan-2-yl)benzenesulfonic acid has a molecular weight of 246.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phosphanylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 90045602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).