CID 174550209

C11H15O6PS — CID 174550209

IUPAC—
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=S(=O)(O)P
InChIInChI=1S/C11H12O3.H3O3PS/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-5(2,3)4/h4-5H,1-3H3,(H,13,14);4H2,(H,1,2,3)
InChIKeyGVDYALKSQVHSIF-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.54
Rot. Bonds2

About CID 174550209

CID 174550209 (PubChem CID 174550209) has the molecular formula C11H15O6PS and a molecular weight of 306.28 g/mol.

Molecular Properties

Compound NameCID 174550209
PubChem CID174550209
Molecular FormulaC11H15O6PS
Molecular Weight306.28 g/mol
Exact Mass306.03
IUPAC Name—
SMILESCc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=S(=O)(O)P
InChIInChI=1S/C11H12O3.H3O3PS/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-5(2,3)4/h4-5H,1-3H3,(H,13,14);4H2,(H,1,2,3)
InChIKeyGVDYALKSQVHSIF-UHFFFAOYSA-N
XLogP1.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
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benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415261
benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90417879
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
CID 140911137
CID 140911137
dioxotitanium;phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 175271648
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415009
2-(2-methylsulfonylethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 64641613
benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
CID 90417811

Frequently Asked Questions

What is the IUPAC name of CID 174550209?
The IUPAC name of CID 174550209 (CID 174550209) is not available.
What is the SMILES notation for CID 174550209?
The canonical SMILES for CID 174550209 is Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=S(=O)(O)P.
What is the InChIKey of CID 174550209?
The InChIKey is GVDYALKSQVHSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.H3O3PS/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-5(2,3)4/h4-5H,1-3H3,(H,13,14);4H2,(H,1,2,3).
What are the key properties of CID 174550209?
CID 174550209 has a molecular weight of 306.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174550209 is sourced from PubChem (CID 174550209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).