3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene

C37H36Cl2O6S2 — CID 158595034

IUPAC3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene
SMILESCCC(c1cccc(O)c1)S(=O)(=O)c1ccc(Cl)cc1.CCC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO3S.C15H15ClO3S/c1-2-22(27(24,25)21-13-11-19(23)12-14-21)18-9-6-10-20(15-18)26-16-17-7-4-3-5-8-17;1-2-15(11-4-3-5-13(17)10-11)20(18,19)14-8-6-12(16)7-9-14/h3-15,22H,2,16H2,1H3;3-10,15,17H,2H2,1H3
InChIKeyHUXRCHNQNZZSST-UHFFFAOYSA-N
MW711.73 g/mol
LogP9.81
Rot. Bonds11

About 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene

3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene (PubChem CID 158595034) has the molecular formula C37H36Cl2O6S2 and a molecular weight of 711.73 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene
PubChem CID158595034
Molecular FormulaC37H36Cl2O6S2
Molecular Weight711.73 g/mol
Exact Mass710.13
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene
SMILESCCC(c1cccc(O)c1)S(=O)(=O)c1ccc(Cl)cc1.CCC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClO3S.C15H15ClO3S/c1-2-22(27(24,25)21-13-11-19(23)12-14-21)18-9-6-10-20(15-18)26-16-17-7-4-3-5-8-17;1-2-15(11-4-3-5-13(17)10-11)20(18,19)14-8-6-12(16)7-9-14/h3-15,22H,2,16H2,1H3;3-10,15,17H,2H2,1H3
InChIKeyHUXRCHNQNZZSST-UHFFFAOYSA-N
XLogP9.81
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chlorophenyl)sulfonylpropyl]phenol
CID 123247105
1-[1-(4-methoxyphenyl)sulfonylpropyl]-4-phenylmethoxybenzene
CID 57294942
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
[(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethyl]azanium
CID 9167400
(2S)-2-(4-chlorophenyl)sulfonyl-2-(3-methoxyphenyl)ethanamine
CID 9167401
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539
[(2S)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834538
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene (CID 158595034) is 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene is CCC(c1cccc(O)c1)S(=O)(=O)c1ccc(Cl)cc1.CCC(c1cccc(OCc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene?
The InChIKey is HUXRCHNQNZZSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3S.C15H15ClO3S/c1-2-22(27(24,25)21-13-11-19(23)12-14-21)18-9-6-10-20(15-18)26-16-17-7-4-3-5-8-17;1-2-15(11-4-3-5-13(17)10-11)20(18,19)14-8-6-12(16)7-9-14/h3-15,22H,2,16H2,1H3;3-10,15,17H,2H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene?
3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene has a molecular weight of 711.73 g/mol, XLogP of 9.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpropyl]phenol;1-[1-(4-chlorophenyl)sulfonylpropyl]-3-phenylmethoxybenzene is sourced from PubChem (CID 158595034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).