3-butoxysulfonyl-4-hydroxybenzenesulfonic acid

C10H14O7S2 — CID 91205628

IUPAC3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
SMILESCCCCOS(=O)(=O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H14O7S2/c1-2-3-6-17-19(15,16)10-7-8(18(12,13)14)4-5-9(10)11/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14)
InChIKeySLJZGMSASGWHGK-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.14
Rot. Bonds6

About 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid

3-butoxysulfonyl-4-hydroxybenzenesulfonic acid (PubChem CID 91205628) has the molecular formula C10H14O7S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
PubChem CID91205628
Molecular FormulaC10H14O7S2
Molecular Weight310.35 g/mol
Exact Mass310.02
IUPAC Name3-butoxysulfonyl-4-hydroxybenzenesulfonic acid
SMILESCCCCOS(=O)(=O)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C10H14O7S2/c1-2-3-6-17-19(15,16)10-7-8(18(12,13)14)4-5-9(10)11/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14)
InChIKeySLJZGMSASGWHGK-UHFFFAOYSA-N
XLogP1.14
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;5-butoxysulfonyl-2-hydroxybenzenesulfonic acid;hydride
CID 173257947
CID 88758961
CID 88758961
sodium;4-butoxysulfonyl-2-sulfobenzoic acid;hydride
CID 173257570
dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
CID 174493126
2-methylbutan-2-yl 5-butoxysulfonyl-2-hydroxybenzoate
CID 147579702
butyl 4-tert-butylbenzenesulfonate
CID 22436743
benzenesulfonic acid;pentyl benzenesulfonate
CID 175439111
dibutyl benzene-1,3-disulfonate
CID 139702267
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084

Frequently Asked Questions

What is the IUPAC name of 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid (CID 91205628) is 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid is CCCCOS(=O)(=O)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid?
The InChIKey is SLJZGMSASGWHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7S2/c1-2-3-6-17-19(15,16)10-7-8(18(12,13)14)4-5-9(10)11/h4-5,7,11H,2-3,6H2,1H3,(H,12,13,14).
What are the key properties of 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid?
3-butoxysulfonyl-4-hydroxybenzenesulfonic acid has a molecular weight of 310.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxysulfonyl-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 91205628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).