(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C17H23NO4S — CID 91362010

IUPAC(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)C2CC3CCCCC3CN2)cc1
InChIInChI=1S/C17H23NO4S/c1-12-6-8-15(9-7-12)23(20,21)22-17(19)16-10-13-4-2-3-5-14(13)11-18-16/h6-9,13-14,16,18H,2-5,10-11H2,1H3
InChIKeyZRXXGJGKPDEWCR-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.40
Rot. Bonds3

About (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 91362010) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID91362010
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)C2CC3CCCCC3CN2)cc1
InChIInChI=1S/C17H23NO4S/c1-12-6-8-15(9-7-12)23(20,21)22-17(19)16-10-13-4-2-3-5-14(13)11-18-16/h6-9,13-14,16,18H,2-5,10-11H2,1H3
InChIKeyZRXXGJGKPDEWCR-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(4-methylphenyl)sulfonyl 2-hydroxyacetate
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(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
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(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
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[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
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bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
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CID 134880852

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 91362010) is (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)C2CC3CCCCC3CN2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is ZRXXGJGKPDEWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-6-8-15(9-7-12)23(20,21)22-17(19)16-10-13-4-2-3-5-14(13)11-18-16/h6-9,13-14,16,18H,2-5,10-11H2,1H3.
What are the key properties of (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 91362010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).