(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid

C9H9ClO3S2 — CID 88581736

IUPAC(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CSc2ccc(Cl)cc21
InChIInChI=1S/C9H9ClO3S2/c10-7-1-2-9-8(3-7)6(4-14-9)5-15(11,12)13/h1-3,6H,4-5H2,(H,11,12,13)
InChIKeyOCJQPDPAKGZXQX-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.42
Rot. Bonds2

About (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid

(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid (PubChem CID 88581736) has the molecular formula C9H9ClO3S2 and a molecular weight of 264.75 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid
PubChem CID88581736
Molecular FormulaC9H9ClO3S2
Molecular Weight264.75 g/mol
Exact Mass263.97
IUPAC Name(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CSc2ccc(Cl)cc21
InChIInChI=1S/C9H9ClO3S2/c10-7-1-2-9-8(3-7)6(4-14-9)5-15(11,12)13/h1-3,6H,4-5H2,(H,11,12,13)
InChIKeyOCJQPDPAKGZXQX-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid (CID 88581736) is (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid is O=S(=O)(O)CC1CSc2ccc(Cl)cc21.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid?
The InChIKey is OCJQPDPAKGZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S2/c10-7-1-2-9-8(3-7)6(4-14-9)5-15(11,12)13/h1-3,6H,4-5H2,(H,11,12,13).
What are the key properties of (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid?
(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid has a molecular weight of 264.75 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid is sourced from PubChem (CID 88581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).