2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium

C40H52NO9S3+ — CID 158005787

IUPAC2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1.Cc1ccc(S(=O)(=O)OC2CCCCC2C)cc1.c1cc[nH+]cc1
InChIInChI=1S/C14H18O3S.C14H20O3S.C7H8O3S.C5H5N/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11;1-11-7-9-13(10-8-11)18(15,16)17-14-6-4-3-5-12(14)2;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3;7-10,12,14H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H/p+1
InChIKeyXRQUNJPYAMJHLO-UHFFFAOYSA-O
MW787.06 g/mol
LogP7.91
Rot. Bonds7

About 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium

2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium (PubChem CID 158005787) has the molecular formula C40H52NO9S3+ and a molecular weight of 787.06 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium
PubChem CID158005787
Molecular FormulaC40H52NO9S3+
Molecular Weight787.06 g/mol
Exact Mass786.28
IUPAC Name2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1.Cc1ccc(S(=O)(=O)OC2CCCCC2C)cc1.c1cc[nH+]cc1
InChIInChI=1S/C14H18O3S.C14H20O3S.C7H8O3S.C5H5N/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11;1-11-7-9-13(10-8-11)18(15,16)17-14-6-4-3-5-12(14)2;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3;7-10,12,14H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H/p+1
InChIKeyXRQUNJPYAMJHLO-UHFFFAOYSA-O
XLogP7.91
TPSA155.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
benzene;4-methylbenzenesulfonic acid
CID 22637252
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium (CID 158005787) is 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC2CC3CCC2C3)cc1.Cc1ccc(S(=O)(=O)OC2CCCCC2C)cc1.c1cc[nH+]cc1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium?
The InChIKey is XRQUNJPYAMJHLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18O3S.C14H20O3S.C7H8O3S.C5H5N/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11;1-11-7-9-13(10-8-11)18(15,16)17-14-6-4-3-5-12(14)2;1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3;7-10,12,14H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10);1-5H/p+1.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium?
2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium has a molecular weight of 787.06 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium is sourced from PubChem (CID 158005787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).