CID 102373041

C18H23O3S+ — CID 102373041

IUPAC—
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C+]3C[C@H]4C[C@H](C[C@@H]2C4)C3C)cc1
InChIInChI=1S/C18H23O3S/c1-11-3-5-16(6-4-11)22(19,20)21-18-15-8-13-7-14(10-15)12(2)17(18)9-13/h3-6,12-15,18H,7-10H2,1-2H3/q+1/t12?,13-,14+,15-,18-/m0/s1
InChIKeyGKHRLWPFIMNPOT-WPAKPSRZSA-N
MW319.45 g/mol
LogP3.73
Rot. Bonds3

About CID 102373041

CID 102373041 (PubChem CID 102373041) has the molecular formula C18H23O3S+ and a molecular weight of 319.45 g/mol.

Molecular Properties

Compound NameCID 102373041
PubChem CID102373041
Molecular FormulaC18H23O3S+
Molecular Weight319.45 g/mol
Exact Mass319.14
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C+]3C[C@H]4C[C@H](C[C@@H]2C4)C3C)cc1
InChIInChI=1S/C18H23O3S/c1-11-3-5-16(6-4-11)22(19,20)21-18-15-8-13-7-14(10-15)12(2)17(18)9-13/h3-6,12-15,18H,7-10H2,1-2H3/q+1/t12?,13-,14+,15-,18-/m0/s1
InChIKeyGKHRLWPFIMNPOT-WPAKPSRZSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1S,3S,4S,6R,8S)-3-cyano-4-tricyclo[4.3.1.03,8]decanyl] 4-methylbenzenesulfonate
CID 100920950
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390

Frequently Asked Questions

What is the IUPAC name of CID 102373041?
The IUPAC name of CID 102373041 (CID 102373041) is not available.
What is the SMILES notation for CID 102373041?
The canonical SMILES for CID 102373041 is Cc1ccc(S(=O)(=O)O[C@@H]2[C+]3C[C@H]4C[C@H](C[C@@H]2C4)C3C)cc1.
What is the InChIKey of CID 102373041?
The InChIKey is GKHRLWPFIMNPOT-WPAKPSRZSA-N. The full InChI is InChI=1S/C18H23O3S/c1-11-3-5-16(6-4-11)22(19,20)21-18-15-8-13-7-14(10-15)12(2)17(18)9-13/h3-6,12-15,18H,7-10H2,1-2H3/q+1/t12?,13-,14+,15-,18-/m0/s1.
What are the key properties of CID 102373041?
CID 102373041 has a molecular weight of 319.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102373041 is sourced from PubChem (CID 102373041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).