[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate

C18H21NO3S — CID 100920950

IUPAC[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C[C@H]4C[C@@H](C3)[C@]2(C#N)C4)cc1
InChIInChI=1S/C18H21NO3S/c1-12-2-4-16(5-3-12)23(20,21)22-17-9-13-6-14-8-15(7-13)18(17,10-14)11-19/h2-5,13-15,17H,6-10H2,1H3/t13-,14+,15-,17+,18-/m1/s1
InChIKeyGJKXRFKHFJZWOH-DTYCBIMDSA-N
MW331.44 g/mol
LogP3.42
Rot. Bonds3

About [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate

[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate (PubChem CID 100920950) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
PubChem CID100920950
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C[C@H]4C[C@@H](C3)[C@]2(C#N)C4)cc1
InChIInChI=1S/C18H21NO3S/c1-12-2-4-16(5-3-12)23(20,21)22-17-9-13-6-14-8-15(7-13)18(17,10-14)11-19/h2-5,13-15,17H,6-10H2,1H3/t13-,14+,15-,17+,18-/m1/s1
InChIKeyGJKXRFKHFJZWOH-DTYCBIMDSA-N
XLogP3.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
CID 10568664
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(1R,3R,4S)-2,2-dicyano-3-ethyl-3,4-diphenylcyclopentyl] 4-methylbenzenesulfonate
CID 139040056
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
CID 102373041
CID 102373041
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
CID 562850
adamantan-1-amine;4-methylbenzenesulfonamide
CID 22906575
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
[(1S,2R,4S,6S)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 98774272
[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11890263

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate (CID 100920950) is [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C[C@H]4C[C@@H](C3)[C@]2(C#N)C4)cc1.
What is the InChIKey of [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The InChIKey is GJKXRFKHFJZWOH-DTYCBIMDSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-2-4-16(5-3-12)23(20,21)22-17-9-13-6-14-8-15(7-13)18(17,10-14)11-19/h2-5,13-15,17H,6-10H2,1H3/t13-,14+,15-,17+,18-/m1/s1.
What are the key properties of [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate has a molecular weight of 331.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100920950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).