3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate

C14H18O4S — CID 175488312

IUPAC3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3CCOC32)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-5-12(6-3-10)19(15,16)18-13-7-4-11-8-9-17-14(11)13/h2-3,5-6,11,13-14H,4,7-9H2,1H3
InChIKeyNSEJGYBISZSMHI-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.27
Rot. Bonds3

About 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate

3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate (PubChem CID 175488312) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate
PubChem CID175488312
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3CCOC32)cc1
InChIInChI=1S/C14H18O4S/c1-10-2-5-12(6-3-10)19(15,16)18-13-7-4-11-8-9-17-14(11)13/h2-3,5-6,11,13-14H,4,7-9H2,1H3
InChIKeyNSEJGYBISZSMHI-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate (CID 175488312) is 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3CCOC32)cc1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate?
The InChIKey is NSEJGYBISZSMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-2-5-12(6-3-10)19(15,16)18-13-7-4-11-8-9-17-14(11)13/h2-3,5-6,11,13-14H,4,7-9H2,1H3.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate?
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 175488312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).