(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid

C8H10O5S — CID 40592817

IUPAC(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
SMILESCc1ccc(O)c([C@@H](O)S(=O)(=O)O)c1
InChIInChI=1S/C8H10O5S/c1-5-2-3-7(9)6(4-5)8(10)14(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)/t8-/m0/s1
InChIKeyHJGIZCGVMWNGBT-QMMMGPOBSA-N
MW218.23 g/mol
LogP0.58
Rot. Bonds2

About (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid

(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid (PubChem CID 40592817) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
PubChem CID40592817
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
SMILESCc1ccc(O)c([C@@H](O)S(=O)(=O)O)c1
InChIInChI=1S/C8H10O5S/c1-5-2-3-7(9)6(4-5)8(10)14(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)/t8-/m0/s1
InChIKeyHJGIZCGVMWNGBT-QMMMGPOBSA-N
XLogP0.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[1,2,2-tris(2-hydroxy-5-methylphenyl)ethyl]phenol
CID 154108469
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
CID 23516386
1-chloro-1-(2-hydroxy-5-methylphenyl)propan-2-one
CID 130777645
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
CID 103574544
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
4-methyl-2-[1-(4-methylphenyl)ethyl]phenol
CID 46930570
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
CID 59821494
hydroxy-(2,4,6-trimethylphenyl)methanesulfonic acid
CID 103574351
4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979374

Frequently Asked Questions

What is the IUPAC name of (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid?
The IUPAC name of (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid (CID 40592817) is (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid.
What is the SMILES notation for (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid?
The canonical SMILES for (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid is Cc1ccc(O)c([C@@H](O)S(=O)(=O)O)c1.
What is the InChIKey of (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid?
The InChIKey is HJGIZCGVMWNGBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O5S/c1-5-2-3-7(9)6(4-5)8(10)14(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)/t8-/m0/s1.
What are the key properties of (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid?
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid has a molecular weight of 218.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid is sourced from PubChem (CID 40592817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).