benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline

C24H22ClNO5S — CID 175315106

IUPACbenzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Cl)OCc1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C8H7ClO2.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;9-8(10)11-6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;1-5H,6H2;2-5H,1H3,(H,8,9,10)
InChIKeyGMGBIPRZGNTWSQ-UHFFFAOYSA-N
MW471.96 g/mol
LogP6.04
Rot. Bonds3

About benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline

benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline (PubChem CID 175315106) has the molecular formula C24H22ClNO5S and a molecular weight of 471.96 g/mol. Its IUPAC name is benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline.

Molecular Properties

Compound Namebenzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline
PubChem CID175315106
Molecular FormulaC24H22ClNO5S
Molecular Weight471.96 g/mol
Exact Mass471.09
IUPAC Namebenzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(Cl)OCc1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C8H7ClO2.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;9-8(10)11-6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;1-5H,6H2;2-5H,1H3,(H,8,9,10)
InChIKeyGMGBIPRZGNTWSQ-UHFFFAOYSA-N
XLogP6.04
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbonochloridate;toluene
CID 86663382
benzyl carbonochloridate
CID 10387
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
acetic acid;quinoline
CID 67159702
carbonic acid;quinoline
CID 23206844
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline?
The IUPAC name of benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline (CID 175315106) is benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline.
What is the SMILES notation for benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline?
The canonical SMILES for benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline is Cc1ccc(S(=O)(=O)O)cc1.O=C(Cl)OCc1ccccc1.c1ccc2ncccc2c1.
What is the InChIKey of benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline?
The InChIKey is GMGBIPRZGNTWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C8H7ClO2.C7H8O3S/c1-2-6-9-8(4-1)5-3-7-10-9;9-8(10)11-6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H;1-5H,6H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline?
benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline has a molecular weight of 471.96 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;4-methylbenzenesulfonic acid;quinoline is sourced from PubChem (CID 175315106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).