[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate

C19H22O5S — CID 135563802

IUPAC[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(CO)cc(OCC3CC3)c2)cc1
InChIInChI=1S/C19H22O5S/c1-14-2-6-19(7-3-14)25(21,22)24-13-17-8-16(11-20)9-18(10-17)23-12-15-4-5-15/h2-3,6-10,15,20H,4-5,11-13H2,1H3
InChIKeyUVSGLSCBWVRPGX-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.18
Rot. Bonds8

About [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate

[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 135563802) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID135563802
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(CO)cc(OCC3CC3)c2)cc1
InChIInChI=1S/C19H22O5S/c1-14-2-6-19(7-3-14)25(21,22)24-13-17-8-16(11-20)9-18(10-17)23-12-15-4-5-15/h2-3,6-10,15,20H,4-5,11-13H2,1H3
InChIKeyUVSGLSCBWVRPGX-UHFFFAOYSA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.18
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

[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[3-(cyclopropylmethoxy)-5-(2-methoxyethoxy)phenyl]methanol
CID 67543873
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
[3-amino-5-(hydroxymethyl)phenyl]methanol;[3-(hydroxymethyl)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]phenyl]methanol;2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158633975
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 170902191

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate (CID 135563802) is [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc(CO)cc(OCC3CC3)c2)cc1.
What is the InChIKey of [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is UVSGLSCBWVRPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-14-2-6-19(7-3-14)25(21,22)24-13-17-8-16(11-20)9-18(10-17)23-12-15-4-5-15/h2-3,6-10,15,20H,4-5,11-13H2,1H3.
What are the key properties of [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 362.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).