4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate

C32H37ClO6S2 — CID 159535184

IUPAC4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2ccccc2)cc1.OCCCc1ccccc1
InChIInChI=1S/C16H18O3S.C9H12O.C7H7ClO2S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15;10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,9-12H,5,8,13H2,1H3;1-3,5-6,10H,4,7-8H2;2-5H,1H3
InChIKeyMDMODKGCCYETDL-UHFFFAOYSA-N
MW617.23 g/mol
LogP6.87
Rot. Bonds10

About 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate

4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate (PubChem CID 159535184) has the molecular formula C32H37ClO6S2 and a molecular weight of 617.23 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
PubChem CID159535184
Molecular FormulaC32H37ClO6S2
Molecular Weight617.23 g/mol
Exact Mass616.17
IUPAC Name4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2ccccc2)cc1.OCCCc1ccccc1
InChIInChI=1S/C16H18O3S.C9H12O.C7H7ClO2S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15;10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,9-12H,5,8,13H2,1H3;1-3,5-6,10H,4,7-8H2;2-5H,1H3
InChIKeyMDMODKGCCYETDL-UHFFFAOYSA-N
XLogP6.87
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.23
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
CID 161089743
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
CID 162264368
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
6-hydroxyhexyl benzenesulfonate
CID 139815295
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
CID 19420776
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate (CID 159535184) is 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCCCc2ccccc2)cc1.OCCCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate?
The InChIKey is MDMODKGCCYETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S.C9H12O.C7H7ClO2S/c1-14-9-11-16(12-10-14)20(17,18)19-13-5-8-15-6-3-2-4-7-15;10-8-4-7-9-5-2-1-3-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,9-12H,5,8,13H2,1H3;1-3,5-6,10H,4,7-8H2;2-5H,1H3.
What are the key properties of 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate?
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate has a molecular weight of 617.23 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159535184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).