2-hydroxypropyl benzenesulfonate

C9H12O4S — CID 134996259

IUPAC2-hydroxypropyl benzenesulfonate
SMILESCC(O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O4S/c1-8(10)7-13-14(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyLVDSDIFXVOMNDS-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.77
Rot. Bonds4

About 2-hydroxypropyl benzenesulfonate

2-hydroxypropyl benzenesulfonate (PubChem CID 134996259) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-hydroxypropyl benzenesulfonate.

Molecular Properties

Compound Name2-hydroxypropyl benzenesulfonate
PubChem CID134996259
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-hydroxypropyl benzenesulfonate
SMILESCC(O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H12O4S/c1-8(10)7-13-14(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyLVDSDIFXVOMNDS-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.77
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

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
2-((4-Methylbenzenesulfonyl)oxy)ethan-1-ol
CID 249155
4-(2-Hydroxy-3-propan-2-yloxypropyl)selanylbenzenesulfonamide
CID 145959905
Isopropyl benzenesulfonate
CID 12441430
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
4-(3-Butylselanyl-2-hydroxypropyl)selanylbenzenesulfonamide
CID 164626300
Isobutyl benzenesulfonate
CID 6365182
1,2-Ethanediol, 1,2-dibenzenesulfonate
CID 220449
(S)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
CID 7015761
Benzenesulfinic acid isopropyl ester
CID 555960

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl benzenesulfonate?
The IUPAC name of 2-hydroxypropyl benzenesulfonate (CID 134996259) is 2-hydroxypropyl benzenesulfonate.
What is the SMILES notation for 2-hydroxypropyl benzenesulfonate?
The canonical SMILES for 2-hydroxypropyl benzenesulfonate is CC(O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-hydroxypropyl benzenesulfonate?
The InChIKey is LVDSDIFXVOMNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-8(10)7-13-14(11,12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of 2-hydroxypropyl benzenesulfonate?
2-hydroxypropyl benzenesulfonate has a molecular weight of 216.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl benzenesulfonate is sourced from PubChem (CID 134996259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).