butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)

C25H34O12S3 — CID 173057656

IUPACbutane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCCC(O)CO
InChIInChI=1S/3C7H8O3S.C4H10O3/c3*1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-4(7)3-6/h3*2-5H,1H3,(H,8,9,10);4-7H,1-3H2
InChIKeyXFRMXUXRSWKEOQ-UHFFFAOYSA-N
MW622.74 g/mol
LogP2.45
Rot. Bonds6

About butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)

butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid) (PubChem CID 173057656) has the molecular formula C25H34O12S3 and a molecular weight of 622.74 g/mol. Its IUPAC name is butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Namebutane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
PubChem CID173057656
Molecular FormulaC25H34O12S3
Molecular Weight622.74 g/mol
Exact Mass622.12
IUPAC Namebutane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCCC(O)CO
InChIInChI=1S/3C7H8O3S.C4H10O3/c3*1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-4(7)3-6/h3*2-5H,1H3,(H,8,9,10);4-7H,1-3H2
InChIKeyXFRMXUXRSWKEOQ-UHFFFAOYSA-N
XLogP2.45
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 88693711
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CID 86591834
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CID 87963488
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CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
sodium;hydride;4-methylbenzenesulfonic acid;1H-pyrrole
CID 173338963
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
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CID 22637252
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CID 87973171

Frequently Asked Questions

What is the IUPAC name of butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)?
The IUPAC name of butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid) (CID 173057656) is butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid).
What is the SMILES notation for butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)?
The canonical SMILES for butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCCC(O)CO.
What is the InChIKey of butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)?
The InChIKey is XFRMXUXRSWKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8O3S.C4H10O3/c3*1-6-2-4-7(5-3-6)11(8,9)10;5-2-1-4(7)3-6/h3*2-5H,1H3,(H,8,9,10);4-7H,1-3H2.
What are the key properties of butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)?
butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid) has a molecular weight of 622.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 173057656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).