(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate

C12H14O4S — CID 142201187

IUPAC(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate
SMILESC#CC(O)CCS(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-3-11(13)8-9-17(14,15)16-12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3
InChIKeyLKHWQKUTZCQAGZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.09
Rot. Bonds5

About (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate

(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate (PubChem CID 142201187) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate
PubChem CID142201187
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate
SMILESC#CC(O)CCS(=O)(=O)Oc1ccc(C)cc1
InChIInChI=1S/C12H14O4S/c1-3-11(13)8-9-17(14,15)16-12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3
InChIKeyLKHWQKUTZCQAGZ-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) decane-1-sulfonate
CID 87380183
hydroxy-(4-methylphenoxy)-oxo-sulfanylidene-λ6-sulfane
CID 54397585
[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate
CID 20663270
1-[4-[(4-methylphenyl)methyl]phenyl]but-3-yn-2-ol;vanadium
CID 159840494
butane-1,1-diol;1-methyl-4-(4-methylphenoxy)benzene
CID 70420905
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
(4-methylphenyl) N-butanoylsulfamate
CID 12045636
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
(4-bromophenyl) ethanesulfonate
CID 130733749
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
(4-propan-2-ylphenyl) 2-methoxyethanesulfonate
CID 162765465

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate?
The IUPAC name of (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate (CID 142201187) is (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate.
What is the SMILES notation for (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate?
The canonical SMILES for (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate is C#CC(O)CCS(=O)(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate?
The InChIKey is LKHWQKUTZCQAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-11(13)8-9-17(14,15)16-12-6-4-10(2)5-7-12/h1,4-7,11,13H,8-9H2,2H3.
What are the key properties of (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate?
(4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate has a molecular weight of 254.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-hydroxypent-4-yne-1-sulfonate is sourced from PubChem (CID 142201187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).