3-but-2-enoxybenzenesulfonic acid

C10H12O4S — CID 175251443

IUPAC3-but-2-enoxybenzenesulfonic acid
SMILESCC=CCOc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-2-3-7-14-9-5-4-6-10(8-9)15(11,12)13/h2-6,8H,7H2,1H3,(H,11,12,13)
InChIKeyJTXCBSNTHTUXRA-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.89
Rot. Bonds4

About 3-but-2-enoxybenzenesulfonic acid

3-but-2-enoxybenzenesulfonic acid (PubChem CID 175251443) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-but-2-enoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-but-2-enoxybenzenesulfonic acid
PubChem CID175251443
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-but-2-enoxybenzenesulfonic acid
SMILESCC=CCOc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-2-3-7-14-9-5-4-6-10(8-9)15(11,12)13/h2-6,8H,7H2,1H3,(H,11,12,13)
InChIKeyJTXCBSNTHTUXRA-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
(1S)-1-(3-but-2-enoxyphenyl)ethanol
CID 78934397
but-2-enoxybenzene
CID 564963
(3-but-2-enoxyphenyl)-trifluoroboranuide
CID 77016963
ethyl 3-but-2-enoxybenzoate
CID 57207462
sodium 4-but-2-enoxybenzenesulfonate
CID 141464024
3-prop-2-enoxybenzenesulfonyl chloride
CID 61374246
3-prop-2-enoxybenzenesulfonamide
CID 71302797
3-(3-iodopropoxymethoxy)benzenesulfonic acid
CID 20582454
N-[[3-[(E)-but-2-enoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55148751
4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
CID 82915922
3-[(E)-4-hydroxybut-2-enoxy]benzoic acid
CID 165145784

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoxybenzenesulfonic acid?
The IUPAC name of 3-but-2-enoxybenzenesulfonic acid (CID 175251443) is 3-but-2-enoxybenzenesulfonic acid.
What is the SMILES notation for 3-but-2-enoxybenzenesulfonic acid?
The canonical SMILES for 3-but-2-enoxybenzenesulfonic acid is CC=CCOc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-but-2-enoxybenzenesulfonic acid?
The InChIKey is JTXCBSNTHTUXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-3-7-14-9-5-4-6-10(8-9)15(11,12)13/h2-6,8H,7H2,1H3,(H,11,12,13).
What are the key properties of 3-but-2-enoxybenzenesulfonic acid?
3-but-2-enoxybenzenesulfonic acid has a molecular weight of 228.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoxybenzenesulfonic acid is sourced from PubChem (CID 175251443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).