2-butoxybenzenesulfonic acid

C10H14O4S — CID 22564598

IUPAC2-butoxybenzenesulfonic acid
SMILESCCCCOc1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)
InChIKeyCTOPCEPRAXJJEO-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.11
Rot. Bonds5

About 2-butoxybenzenesulfonic acid

2-butoxybenzenesulfonic acid (PubChem CID 22564598) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-butoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-butoxybenzenesulfonic acid
PubChem CID22564598
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name2-butoxybenzenesulfonic acid
SMILESCCCCOc1ccccc1S(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)
InChIKeyCTOPCEPRAXJJEO-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxybenzenesulfonic acid
CID 154123523
2-butoxybenzenesulfonyl chloride
CID 21253032
sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
CID 174402464
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
2,4-dibutoxybenzenesulfonic acid
CID 23120668
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
2-pentoxybenzenesulfonyl chloride
CID 87516954
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-butoxybenzenesulfonic acid?
The IUPAC name of 2-butoxybenzenesulfonic acid (CID 22564598) is 2-butoxybenzenesulfonic acid.
What is the SMILES notation for 2-butoxybenzenesulfonic acid?
The canonical SMILES for 2-butoxybenzenesulfonic acid is CCCCOc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-butoxybenzenesulfonic acid?
The InChIKey is CTOPCEPRAXJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-2-3-8-14-9-6-4-5-7-10(9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13).
What are the key properties of 2-butoxybenzenesulfonic acid?
2-butoxybenzenesulfonic acid has a molecular weight of 230.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybenzenesulfonic acid is sourced from PubChem (CID 22564598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).