[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid

C9H12O3S — CID 174622777

IUPAC[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid
SMILESC[C@@H](O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C9H12O3S/c1-7(10)9-4-2-8(3-5-9)6-13(11)12/h2-5,7,10H,6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPHLPMZVKKXAQLF-SSDOTTSWSA-N
MW200.26 g/mol
LogP1.46
Rot. Bonds3

About [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid

[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid (PubChem CID 174622777) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid
PubChem CID174622777
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid
SMILESC[C@@H](O)c1ccc(CS(=O)O)cc1
InChIInChI=1S/C9H12O3S/c1-7(10)9-4-2-8(3-5-9)6-13(11)12/h2-5,7,10H,6H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyPHLPMZVKKXAQLF-SSDOTTSWSA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-5-(1-hydroxyethyl)phenyl]methanesulfinic acid
CID 174609981
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
1-[4-(chloromethyl)phenyl]ethanol
CID 12600511
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
(4-butylphenyl)methanesulfinic acid
CID 174371438
1-[4-(4-ethylphenyl)phenyl]ethanol
CID 139710223
(2R)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]propanamide;hydrochloride
CID 119297040
1-chloro-4-ethylbenzene;1-(4-chlorophenyl)ethanol
CID 22925659
1-[4-[(propan-2-ylideneamino)methyl]phenyl]ethanol
CID 132942621
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
(2S)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119297048

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid (CID 174622777) is [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid is C[C@@H](O)c1ccc(CS(=O)O)cc1.
What is the InChIKey of [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid?
The InChIKey is PHLPMZVKKXAQLF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O3S/c1-7(10)9-4-2-8(3-5-9)6-13(11)12/h2-5,7,10H,6H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid?
[4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid has a molecular weight of 200.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-hydroxyethyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174622777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).