4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate

C15H19O6S- — CID 164731960

IUPAC4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate
SMILESCCC(O)(CC)C1CC1C(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H20O6S/c1-3-15(17,4-2)13-9-12(13)14(16)21-10-5-7-11(8-6-10)22(18,19)20/h5-8,12-13,17H,3-4,9H2,1-2H3,(H,18,19,20)/p-1
InChIKeyQXXPSLKHMISQLU-UHFFFAOYSA-M
MW327.38 g/mol
LogP1.68
Rot. Bonds6

About 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate

4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate (PubChem CID 164731960) has the molecular formula C15H19O6S- and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate
PubChem CID164731960
Molecular FormulaC15H19O6S-
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate
SMILESCCC(O)(CC)C1CC1C(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H20O6S/c1-3-15(17,4-2)13-9-12(13)14(16)21-10-5-7-11(8-6-10)22(18,19)20/h5-8,12-13,17H,3-4,9H2,1-2H3,(H,18,19,20)/p-1
InChIKeyQXXPSLKHMISQLU-UHFFFAOYSA-M
XLogP1.68
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
CID 164731973
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
CID 23668136
disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
CID 157255352
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate
CID 123863114
[4-(2,2,5-trimethylhexan-3-yl)phenyl] bicyclo[2.2.0]hexane-2-carboxylate
CID 123471594
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate (CID 164731960) is 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate is CCC(O)(CC)C1CC1C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate?
The InChIKey is QXXPSLKHMISQLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O6S/c1-3-15(17,4-2)13-9-12(13)14(16)21-10-5-7-11(8-6-10)22(18,19)20/h5-8,12-13,17H,3-4,9H2,1-2H3,(H,18,19,20)/p-1.
What are the key properties of 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate?
4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate has a molecular weight of 327.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 164731960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).