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

C18H21NO3S — CID 10568664

IUPAC[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[18O][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/i22+2
InChIKeyGJKXRFKHFJZWOH-NSAOBINVSA-N
MW333.44 g/mol
LogP3.42
Rot. Bonds3

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

[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate (PubChem CID 10568664) has the molecular formula C18H21NO3S and a molecular weight of 333.44 g/mol. Its IUPAC name is [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
PubChem CID10568664
Molecular FormulaC18H21NO3S
Molecular Weight333.44 g/mol
Exact Mass333.13
IUPAC Name[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[18O][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/i22+2
InChIKeyGJKXRFKHFJZWOH-NSAOBINVSA-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 ≤ 500333.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
CID 100920950
adamantan-1-amine;4-methylbenzenesulfonamide
CID 22906575
3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
CID 12033703
1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102568995
N-(1-adamantyl)-N,4-dimethylbenzenesulfonamide
CID 22204446
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 134896823
N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
CID 35580422
cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999388
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate (CID 10568664) is [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[18O][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,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
The InChIKey is GJKXRFKHFJZWOH-NSAOBINVSA-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/i22+2.
What are the key properties of [(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate?
[(1S,3S,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate has a molecular weight of 333.44 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,4R,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10568664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).