(4-hydroxyphenyl) methanesulfonate

C7H8O4S — CID 572998

IUPAC(4-hydroxyphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(O)cc1
InChIInChI=1S/C7H8O4S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKeySKJCKYVIQGBWTN-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.73
Rot. Bonds2

About (4-hydroxyphenyl) methanesulfonate

(4-hydroxyphenyl) methanesulfonate (PubChem CID 572998) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is (4-hydroxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl) methanesulfonate
PubChem CID572998
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name(4-hydroxyphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(O)cc1
InChIInChI=1S/C7H8O4S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKeySKJCKYVIQGBWTN-UHFFFAOYSA-N
XLogP0.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
(4-hydroxyphenyl) chloromethanesulfonate
CID 14479818
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate
CID 139843518
[4-(1-cyanoethyl)phenyl] methanesulfonate
CID 23034574
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
[4-(1-amino-2-hydroxyethyl)phenyl] methanesulfonate
CID 117334239

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) methanesulfonate?
The IUPAC name of (4-hydroxyphenyl) methanesulfonate (CID 572998) is (4-hydroxyphenyl) methanesulfonate.
What is the SMILES notation for (4-hydroxyphenyl) methanesulfonate?
The canonical SMILES for (4-hydroxyphenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) methanesulfonate?
The InChIKey is SKJCKYVIQGBWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h2-5,8H,1H3.
What are the key properties of (4-hydroxyphenyl) methanesulfonate?
(4-hydroxyphenyl) methanesulfonate has a molecular weight of 188.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) methanesulfonate is sourced from PubChem (CID 572998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).