2-methylbenzenesulfonic acid;2-methylpropylphosphane

C11H19O3PS — CID 174880191

IUPAC2-methylbenzenesulfonic acid;2-methylpropylphosphane
SMILESCC(C)CP.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C4H11P/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3-5/h2-5H,1H3,(H,8,9,10);4H,3,5H2,1-2H3
InChIKeyCLQPIWZLAHLVKX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.76
Rot. Bonds2

About 2-methylbenzenesulfonic acid;2-methylpropylphosphane

2-methylbenzenesulfonic acid;2-methylpropylphosphane (PubChem CID 174880191) has the molecular formula C11H19O3PS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;2-methylpropylphosphane.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;2-methylpropylphosphane
PubChem CID174880191
Molecular FormulaC11H19O3PS
Molecular Weight262.31 g/mol
Exact Mass262.08
IUPAC Name2-methylbenzenesulfonic acid;2-methylpropylphosphane
SMILESCC(C)CP.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C4H11P/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3-5/h2-5H,1H3,(H,8,9,10);4H,3,5H2,1-2H3
InChIKeyCLQPIWZLAHLVKX-UHFFFAOYSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.76
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

2-methylbenzenesulfonic acid
CID 6925
ethane;2-methylbenzenesulfonic acid
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CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;propane-1,2,3-triol
CID 174914041
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
diethyl benzene-1,2-dicarboxylate;2-methylbenzenesulfonic acid;methylphosphane
CID 174842450

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;2-methylpropylphosphane?
The IUPAC name of 2-methylbenzenesulfonic acid;2-methylpropylphosphane (CID 174880191) is 2-methylbenzenesulfonic acid;2-methylpropylphosphane.
What is the SMILES notation for 2-methylbenzenesulfonic acid;2-methylpropylphosphane?
The canonical SMILES for 2-methylbenzenesulfonic acid;2-methylpropylphosphane is CC(C)CP.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-methylbenzenesulfonic acid;2-methylpropylphosphane?
The InChIKey is CLQPIWZLAHLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H11P/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3-5/h2-5H,1H3,(H,8,9,10);4H,3,5H2,1-2H3.
What are the key properties of 2-methylbenzenesulfonic acid;2-methylpropylphosphane?
2-methylbenzenesulfonic acid;2-methylpropylphosphane has a molecular weight of 262.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;2-methylpropylphosphane is sourced from PubChem (CID 174880191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).