(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate

C16H24O5S2 — CID 174480203

IUPAC(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate
SMILESCC1(C)C2CCC1(C(S)S(=O)(=O)OC1CCCCC1=O)C(=O)C2
InChIInChI=1S/C16H24O5S2/c1-15(2)10-7-8-16(15,13(18)9-10)14(22)23(19,20)21-12-6-4-3-5-11(12)17/h10,12,14,22H,3-9H2,1-2H3
InChIKeyRMHIGZSDTPSNHV-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.50
Rot. Bonds4

About (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate

(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate (PubChem CID 174480203) has the molecular formula C16H24O5S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate.

Molecular Properties

Compound Name(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate
PubChem CID174480203
Molecular FormulaC16H24O5S2
Molecular Weight360.50 g/mol
Exact Mass360.11
IUPAC Name(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate
SMILESCC1(C)C2CCC1(C(S)S(=O)(=O)OC1CCCCC1=O)C(=O)C2
InChIInChI=1S/C16H24O5S2/c1-15(2)10-7-8-16(15,13(18)9-10)14(22)23(19,20)21-12-6-4-3-5-11(12)17/h10,12,14,22H,3-9H2,1-2H3
InChIKeyRMHIGZSDTPSNHV-UHFFFAOYSA-N
XLogP2.50
TPSA77.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate?
The IUPAC name of (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate (CID 174480203) is (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate.
What is the SMILES notation for (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate?
The canonical SMILES for (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate is CC1(C)C2CCC1(C(S)S(=O)(=O)OC1CCCCC1=O)C(=O)C2.
What is the InChIKey of (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate?
The InChIKey is RMHIGZSDTPSNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S2/c1-15(2)10-7-8-16(15,13(18)9-10)14(22)23(19,20)21-12-6-4-3-5-11(12)17/h10,12,14,22H,3-9H2,1-2H3.
What are the key properties of (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate?
(2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate has a molecular weight of 360.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfanylmethanesulfonate is sourced from PubChem (CID 174480203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).