(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane

C14H16O2S — CID 100975041

IUPAC(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
SMILES[2H][C@@]1(S(=O)(=O)c2ccccc2)C(=C)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-6,11-12,14H,1,7-9H2/t11-,12+,14-/m1/s1/i14D
InChIKeyUPDZLYKLVVOLAM-XYNFAVSOSA-N
MW249.35 g/mol
LogP2.82
Rot. Bonds2

About (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane

(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 100975041) has the molecular formula C14H16O2S and a molecular weight of 249.35 g/mol. Its IUPAC name is (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
PubChem CID100975041
Molecular FormulaC14H16O2S
Molecular Weight249.35 g/mol
Exact Mass249.09
IUPAC Name(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
SMILES[2H][C@@]1(S(=O)(=O)c2ccccc2)C(=C)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H16O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-6,11-12,14H,1,7-9H2/t11-,12+,14-/m1/s1/i14D
InChIKeyUPDZLYKLVVOLAM-XYNFAVSOSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane
CID 100975039
(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
CID 100975034
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682
(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 98557719
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
(1R,2S,4R)-2-(benzenesulfonyl)-4-tert-butylcyclohexan-1-ol
CID 15444149
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane (CID 100975041) is (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane is [2H][C@@]1(S(=O)(=O)c2ccccc2)C(=C)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is UPDZLYKLVVOLAM-XYNFAVSOSA-N. The full InChI is InChI=1S/C14H16O2S/c1-10-11-7-8-12(9-11)14(10)17(15,16)13-5-3-2-4-6-13/h2-6,11-12,14H,1,7-9H2/t11-,12+,14-/m1/s1/i14D.
What are the key properties of (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane?
(1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 249.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-(benzenesulfonyl)-2-deuterio-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 100975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).