(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

C19H28O3S — CID 101461517

IUPAC(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCCCS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H28O3S/c1-18(2)15-10-11-19(18,3)17(14-15)22-12-7-13-23(20,21)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t15-,17+,19+/m0/s1
InChIKeyNVQVNRYQLCLNDF-KVSKMBFKSA-N
MW336.50 g/mol
LogP4.08
Rot. Bonds6

About (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 101461517) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID101461517
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OCCCS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H28O3S/c1-18(2)15-10-11-19(18,3)17(14-15)22-12-7-13-23(20,21)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t15-,17+,19+/m0/s1
InChIKeyNVQVNRYQLCLNDF-KVSKMBFKSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 101461517) is (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@]1(C)[C@H](OCCCS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is NVQVNRYQLCLNDF-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H28O3S/c1-18(2)15-10-11-19(18,3)17(14-15)22-12-7-13-23(20,21)16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3/t15-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 336.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[3-(benzenesulfonyl)propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 101461517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).