2-(3-hydroxypropylsulfonyl)benzoic acid

C10H12O5S — CID 66878034

IUPAC2-(3-hydroxypropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CCCO
InChIInChI=1S/C10H12O5S/c11-6-3-7-16(14,15)9-5-2-1-4-8(9)10(12)13/h1-2,4-5,11H,3,6-7H2,(H,12,13)
InChIKeyYIFXRJHKIODBIL-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.54
Rot. Bonds5

About 2-(3-hydroxypropylsulfonyl)benzoic acid

2-(3-hydroxypropylsulfonyl)benzoic acid (PubChem CID 66878034) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfonyl)benzoic acid
PubChem CID66878034
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(3-hydroxypropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CCCO
InChIInChI=1S/C10H12O5S/c11-6-3-7-16(14,15)9-5-2-1-4-8(9)10(12)13/h1-2,4-5,11H,3,6-7H2,(H,12,13)
InChIKeyYIFXRJHKIODBIL-UHFFFAOYSA-N
XLogP0.54
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
CID 43152539
2-benzylsulfonylbenzoic acid
CID 561426
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
lithium;2-sulfobenzoic acid;chloride
CID 87872456
benzoic acid;2-sulfobenzoic acid
CID 88764691
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
2-butylsulfonylbenzohydrazide
CID 23293458
2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 60951844
3-(4-phenylphenyl)sulfonylpropan-1-ol
CID 11659134
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfonyl)benzoic acid?
The IUPAC name of 2-(3-hydroxypropylsulfonyl)benzoic acid (CID 66878034) is 2-(3-hydroxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxypropylsulfonyl)benzoic acid?
The canonical SMILES for 2-(3-hydroxypropylsulfonyl)benzoic acid is O=C(O)c1ccccc1S(=O)(=O)CCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfonyl)benzoic acid?
The InChIKey is YIFXRJHKIODBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-6-3-7-16(14,15)9-5-2-1-4-8(9)10(12)13/h1-2,4-5,11H,3,6-7H2,(H,12,13).
What are the key properties of 2-(3-hydroxypropylsulfonyl)benzoic acid?
2-(3-hydroxypropylsulfonyl)benzoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 66878034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).