4-methylbenzenesulfonic acid;tritert-butylphosphane

C19H35O3PS — CID 173086040

IUPAC4-methylbenzenesulfonic acid;tritert-butylphosphane
SMILESCC(C)(C)P(C(C)(C)C)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H27P.C7H8O3S/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H3;2-5H,1H3,(H,8,9,10)
InChIKeyDHUOFUBSLIQASM-UHFFFAOYSA-N
MW374.53 g/mol
LogP6.11
Rot. Bonds1

About 4-methylbenzenesulfonic acid;tritert-butylphosphane

4-methylbenzenesulfonic acid;tritert-butylphosphane (PubChem CID 173086040) has the molecular formula C19H35O3PS and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;tritert-butylphosphane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;tritert-butylphosphane
PubChem CID173086040
Molecular FormulaC19H35O3PS
Molecular Weight374.53 g/mol
Exact Mass374.20
IUPAC Name4-methylbenzenesulfonic acid;tritert-butylphosphane
SMILESCC(C)(C)P(C(C)(C)C)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H27P.C7H8O3S/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H3;2-5H,1H3,(H,8,9,10)
InChIKeyDHUOFUBSLIQASM-UHFFFAOYSA-N
XLogP6.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.11
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

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CID 6371597
CID 6371597
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CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
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CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
2-(2-hydroxypropan-2-ylamino)propan-2-ol;4-methylbenzenesulfonic acid
CID 174628653

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;tritert-butylphosphane?
The IUPAC name of 4-methylbenzenesulfonic acid;tritert-butylphosphane (CID 173086040) is 4-methylbenzenesulfonic acid;tritert-butylphosphane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;tritert-butylphosphane?
The canonical SMILES for 4-methylbenzenesulfonic acid;tritert-butylphosphane is CC(C)(C)P(C(C)(C)C)C(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;tritert-butylphosphane?
The InChIKey is DHUOFUBSLIQASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27P.C7H8O3S/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;tritert-butylphosphane?
4-methylbenzenesulfonic acid;tritert-butylphosphane has a molecular weight of 374.53 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;tritert-butylphosphane is sourced from PubChem (CID 173086040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).