4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate

C13H13O5S2- — CID 164731937

IUPAC4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)C1CC2CCC1S2
InChIInChI=1S/C13H14O5S2/c14-13(11-7-9-3-6-12(11)19-9)18-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17)/p-1
InChIKeyZPYLDKSUJWLEKW-UHFFFAOYSA-M
MW313.38 g/mol
LogP1.78
Rot. Bonds3

About 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate

4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate (PubChem CID 164731937) has the molecular formula C13H13O5S2- and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate.

Molecular Properties

Compound Name4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
PubChem CID164731937
Molecular FormulaC13H13O5S2-
Molecular Weight313.38 g/mol
Exact Mass313.02
IUPAC Name4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)[O-])cc1)C1CC2CCC1S2
InChIInChI=1S/C13H14O5S2/c14-13(11-7-9-3-6-12(11)19-9)18-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17)/p-1
InChIKeyZPYLDKSUJWLEKW-UHFFFAOYSA-M
XLogP1.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
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-[4-(2-Cyclopentylacetyl)oxy-3-methylphenyl]sulfonyl-2-methylphenyl] 2-cyclopentylacetate
CID 4831796
Hexanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 6-methyl 1-phenyl ester, (R*,R*)-
CID 183447
Hexanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 6-methyl 1-phenyl ester, (R*,S*)-
CID 183448
Heptanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 7-methyl 1-phenyl ester, (R*,R*)-
CID 183449
Heptanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 7-methyl 1-phenyl ester, (R*,S*)-
CID 183450
Octanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 8-methyl 1-phenyl ester, (R*,R*)-
CID 183451
Octanedioic acid, 2-(2-methyl-1-(phenylsulfonyl)propyl)-, 8-methyl 1-phenyl ester, (R*,S*)-
CID 183452
Phenyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 4562184
Ethyl 3-cyclohexyl-2-(4-methoxyphenyl)sulfonylpropanoate
CID 10970279
4-(Cyclohexanecarbonyloxy)benzenesulfonic acid
CID 56605910
2-(4-Methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
CID 67614163
(4-Methylsulfonylphenyl) 3-ethylheptanoate
CID 89339145

Frequently Asked Questions

What is the IUPAC name of 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The IUPAC name of 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate (CID 164731937) is 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate.
What is the SMILES notation for 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The canonical SMILES for 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C1CC2CCC1S2.
What is the InChIKey of 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
The InChIKey is ZPYLDKSUJWLEKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O5S2/c14-13(11-7-9-3-6-12(11)19-9)18-8-1-4-10(5-2-8)20(15,16)17/h1-2,4-5,9,11-12H,3,6-7H2,(H,15,16,17)/p-1.
What are the key properties of 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate?
4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate is sourced from PubChem (CID 164731937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).