(3,4-dichlorophenyl)-hydroxymethanesulfonic acid

C7H6Cl2O4S — CID 103574429

IUPAC(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H6Cl2O4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyQWFAMBIUYKUCQP-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.87
Rot. Bonds2

About (3,4-dichlorophenyl)-hydroxymethanesulfonic acid

(3,4-dichlorophenyl)-hydroxymethanesulfonic acid (PubChem CID 103574429) has the molecular formula C7H6Cl2O4S and a molecular weight of 257.09 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
PubChem CID103574429
Molecular FormulaC7H6Cl2O4S
Molecular Weight257.09 g/mol
Exact Mass255.94
IUPAC Name(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
SMILESO=S(=O)(O)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H6Cl2O4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13)
InChIKeyQWFAMBIUYKUCQP-UHFFFAOYSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-fluorophenyl)-hydroxymethanesulfonic acid
CID 103574107
(3,4-dihydroxyphenyl)-hydroxymethanesulfonic acid
CID 23516386
3-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol
CID 10367155
(3-fluoro-4-methylphenyl)-hydroxymethanesulfonic acid
CID 103574297
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
(1S)-2-(4-chlorophenyl)sulfonyl-1-(3,4-dichlorophenyl)ethanol
CID 7085860
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
CID 103574060
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
1-(3,4-dichlorophenyl)propane-1-sulfonyl chloride
CID 62084023

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-hydroxymethanesulfonic acid?
The IUPAC name of (3,4-dichlorophenyl)-hydroxymethanesulfonic acid (CID 103574429) is (3,4-dichlorophenyl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (3,4-dichlorophenyl)-hydroxymethanesulfonic acid?
The canonical SMILES for (3,4-dichlorophenyl)-hydroxymethanesulfonic acid is O=S(=O)(O)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)-hydroxymethanesulfonic acid?
The InChIKey is QWFAMBIUYKUCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O4S/c8-5-2-1-4(3-6(5)9)7(10)14(11,12)13/h1-3,7,10H,(H,11,12,13).
What are the key properties of (3,4-dichlorophenyl)-hydroxymethanesulfonic acid?
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid has a molecular weight of 257.09 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 103574429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).