(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol

C9H7ClO3S — CID 117121311

IUPAC(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
SMILESO=S1(=O)C(CO)=Cc2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO3S/c10-7-1-2-9-6(3-7)4-8(5-11)14(9,12)13/h1-4,11H,5H2
InChIKeyVQARJLFLTPSNLC-UHFFFAOYSA-N
MW230.67 g/mol
LogP1.46
Rot. Bonds1

About (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol

(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol (PubChem CID 117121311) has the molecular formula C9H7ClO3S and a molecular weight of 230.67 g/mol. Its IUPAC name is (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
PubChem CID117121311
Molecular FormulaC9H7ClO3S
Molecular Weight230.67 g/mol
Exact Mass229.98
IUPAC Name(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
SMILESO=S1(=O)C(CO)=Cc2cc(Cl)ccc21
InChIInChI=1S/C9H7ClO3S/c10-7-1-2-9-6(3-7)4-8(5-11)14(9,12)13/h1-4,11H,5H2
InChIKeyVQARJLFLTPSNLC-UHFFFAOYSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176148
5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176118
2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117195887
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 19429658
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
CID 19429650
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117176241
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
2-(5-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 117200901
(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117172669
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol?
The IUPAC name of (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol (CID 117121311) is (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol is O=S1(=O)C(CO)=Cc2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol?
The InChIKey is VQARJLFLTPSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3S/c10-7-1-2-9-6(3-7)4-8(5-11)14(9,12)13/h1-4,11H,5H2.
What are the key properties of (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol?
(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol has a molecular weight of 230.67 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 117121311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).