(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate

C18H22O6S — CID 562186

IUPAC(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CO)C(CO)OCc2ccccc2)cc1
InChIInChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-18(12-20)17(11-19)23-13-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
InChIKeyWMKVWMQQXIJOLO-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.64
Rot. Bonds9

About (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate

(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 562186) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate
PubChem CID562186
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CO)C(CO)OCc2ccccc2)cc1
InChIInChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-18(12-20)17(11-19)23-13-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3
InChIKeyWMKVWMQQXIJOLO-UHFFFAOYSA-N
XLogP1.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate (CID 562186) is (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CO)C(CO)OCc2ccccc2)cc1.
What is the InChIKey of (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is WMKVWMQQXIJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-14-7-9-16(10-8-14)25(21,22)24-18(12-20)17(11-19)23-13-15-5-3-2-4-6-15/h2-10,17-20H,11-13H2,1H3.
What are the key properties of (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate?
(1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-3-phenylmethoxybutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 562186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).