[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate

C23H24O5S — CID 54532989

IUPAC[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)c(CCCO)c2)c1
InChIInChI=1S/C23H24O5S/c1-18-7-5-11-22(15-18)29(25,26)28-21-12-13-23(20(16-21)10-6-14-24)27-17-19-8-3-2-4-9-19/h2-5,7-9,11-13,15-16,24H,6,10,14,17H2,1H3
InChIKeyYXVGPWAGPVAECB-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.27
Rot. Bonds9

About [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate

[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate (PubChem CID 54532989) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate
PubChem CID54532989
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Name[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)c(CCCO)c2)c1
InChIInChI=1S/C23H24O5S/c1-18-7-5-11-22(15-18)29(25,26)28-21-12-13-23(20(16-21)10-6-14-24)27-17-19-8-3-2-4-9-19/h2-5,7-9,11-13,15-16,24H,6,10,14,17H2,1H3
InChIKeyYXVGPWAGPVAECB-UHFFFAOYSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 86006432
[4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxyphenyl]boronic acid
CID 86630516
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
CID 170716908
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
3-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]propan-1-amine
CID 170867838
[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661533
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate?
The IUPAC name of [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate (CID 54532989) is [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate?
The canonical SMILES for [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate is Cc1cccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)c(CCCO)c2)c1.
What is the InChIKey of [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate?
The InChIKey is YXVGPWAGPVAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-18-7-5-11-22(15-18)29(25,26)28-21-12-13-23(20(16-21)10-6-14-24)27-17-19-8-3-2-4-9-19/h2-5,7-9,11-13,15-16,24H,6,10,14,17H2,1H3.
What are the key properties of [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate?
[3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate has a molecular weight of 412.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropyl)-4-phenylmethoxyphenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 54532989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).